ChemFOnt: Showing chemical card for 5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid (CFc000239954)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:26 UTC

Chemfont ID

CFc000239954

Molecule Identification

Common Name

5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid

Definition

5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review very few articles have been published on 5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylate	Generator
5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxo-5,6,7,8-tetrahydroquinolin-2-yl)-3-methylpyridine-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₂N₄O₈

Average Molecular Weight

506.471

Monoisotopic Molecular Weight

506.143763684

IUPAC Name

5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxo-5,6,7,8-tetrahydroquinolin-2-yl)-3-methylpyridine-2-carboxylic acid

Traditional Name

5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxo-6H-quinolin-2-yl)-3-methylpyridine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1C(=N)C(=O)C2=C(C=CC(=N2)C2=C(N)C(=C(C)C(=N2)C(O)=O)C2=C(O)C(OC)=C(OC)C=C2)C1=O

InChI Identifier

InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,24,27,30H,26H2,1-4H3,(H,33,34)

InChI Key

BQZQKSOJYNWBLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

4-phenylpyridine
Bipyridine
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Tetrahydroquinoline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
Methylpyridine
Phenol
Aminopyridine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Amino acid
Ketone
Ketimine
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Imine
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	0.038 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.66	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.13	ChemAxon
pKa (Strongest Basic)	4.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.85 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260438

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95764309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136170747

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid (CFc000239954)

MOL for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

3D MOL for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

3D SDF for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

3D-SDF for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

PDB for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

3D PDB for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

SMILES for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

INCHI for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

Structure for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)

3D Structure for CFc000239954 (5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(7-imino-6-methoxy-5,8-dioxoquinolin-2-yl)-3-methylpyridine-2-carboxylic acid)