Showing Compound 1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one (FDB016106)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:14 UTC

Update date

2015-07-20 23:25:32 UTC

Primary ID

FDB016106

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one

Description

1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, also known as fongoren or coratop, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one.

CAS Number

57369-32-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,5,6-tetrahydro-4H-pyrrolo(3,2,1-Ij)quinolin-4-one	HMDB
1,2,5,6-Tetrahydro-4H-pyrrolo(3,2,1-ij)quinolin-4-one	biospider
1,2,5,6-tetrahydro-4H-pyrrolo(3,2,1-Ij)quinolin-4-one (9ci)	HMDB
1,2,5,6-Tetrahydro-4H-pyrrolo(3,2,1-ij)quinolin-4-one (9CI)	biospider
1,2,5,6-tetrahydropyrrolo(3,2,1-Ij)quinolin-4-one	HMDB
1,2,5,6-Tetrahydropyrrolo(3,2,1-ij)quinolin-4-one	biospider
1,2,5,6-Tetrahydropyrrolo[3,2,1-ij]quinolin-4-one	ChEBI
4-Oxolilidine	HMDB
4H-Pyrrolo(3,2,1-ij)quinolin-4-one, 1,2,5,6-tetrahydro-	biospider
Coratop	ChEBI

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.42	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.61 m³·mol⁻¹	ChemAxon
Polarizability	18.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H11NO

IUPAC name

1-azatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-11-one

InChI Identifier

InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2

InChI Key

XRJLAOUDSILTFT-UHFFFAOYSA-N

Isomeric SMILES

O=C1CCC2=CC=CC3=C2N1CC3

Average Molecular Weight

173.2111

Monoisotopic Molecular Weight

173.084063979

Classification

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Tetrahydroquinolone
Tetrahydroquinoline
Indole or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyrroloquinoline (CHEBI:45141 )
delta-lactam (CHEBI:45141 )
Pesticides (C18487 )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Environmental contaminant

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	1.57	TOMLIN,C (1994)
Experimental pKa	Not Available
Experimental Water Solubility	4 mg/mL at 20 oC	SHIU,WY et al. (1990)
Isoelectric point	Not Available
Mass Composition	C 76.28%; H 6.40%; N 8.09%; O 9.24%	DFC
Melting Point	Mp 112-113°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-008a-0900000000-ffe4f8f6416b7f66037b	Spectrum
Predicted GC-MS	1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-d97975a5b1dd3dc54b00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-dc8b09bb91da65b7dbe6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-0900000000-9e49a756e944af4820c0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-d009fa59ccfee463f488	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-07e9b055551e5f2fdfc6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-2900000000-94c145da43ec5d6eff51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-3473e1d34af1c83c8904	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-bd044b74560d63d23b23	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dj-0900000000-fff91be4fd40fa7f2f82	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-4c1ad417189eea157a87	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4c1ad417189eea157a87	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-0900000000-481b117a0ebc4aa207b7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB02756

HMDB ID

HMDB37113

CRC / DFC (Dictionary of Food Compounds) ID

KNR83-Y:KNR83-Y

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

PYQ

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one (FDB016106)

Structure for FDB016106 (1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one)