ChemFOnt: Showing chemical card for 3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid (CFc000224154)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:23 UTC

Chemfont ID

CFc000224154

Molecule Identification

Common Name

3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid

Definition

SCHEMBL597887 belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. Based on a literature review very few articles have been published on SCHEMBL597887.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoate	Generator
3-{1-azatricyclo[7.3.1.0,]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoate	Generator

Chemical Formula

C₁₆H₁₆N₂O₂

Average Molecular Weight

268.316

Monoisotopic Molecular Weight

268.121177763

IUPAC Name

3-{1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid

Traditional Name

3-{1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=CC1=CC2=C3N(CCCC3=C1)CCC2)C#N

InChI Identifier

InChI=1S/C16H16N2O2/c17-10-14(16(19)20)9-11-7-12-3-1-5-18-6-2-4-13(8-11)15(12)18/h7-9H,1-6H2,(H,19,20)

InChI Key

JXENNHTVELFRHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroquinolines

Direct Parent

Hydroquinolines

Alternative Parents

Substituents

Tetrahydroquinoline
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Amino acid
Tertiary amine
Amino acid or derivatives
Azacycle
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	3.04	ALOGPS
logP	1.25	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.36 m³·mol⁻¹	ChemAxon
Polarizability	29.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244618

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2604

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid (CFc000224154)

MOL for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

3D MOL for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

3D SDF for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

3D-SDF for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

PDB for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

3D PDB for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

SMILES for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

INCHI for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

Structure for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)

3D Structure for CFc000224154 (3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid)