ChemFOnt: Showing chemical card for 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid (CFc000223345)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:55 UTC

Chemfont ID

CFc000223345

Molecule Identification

Common Name

1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Definition

1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid, also known as prenalterol or a-ba-C-50,005, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{2-[(3-ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylate	Generator
a-Ba-C-50,005	HMDB
Prenalterol	HMDB
Hydrochloride, prenalterol	HMDB
a Ba C 50,005	HMDB
Prenalterol hydrochloride	HMDB

Chemical Formula

C₁₆H₁₆N₂O₄

Average Molecular Weight

300.314

Monoisotopic Molecular Weight

300.111007003

IUPAC Name

1-{[(3-ethylphenyl)carbamoyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Traditional Name

1-{[(3-ethylphenyl)carbamoyl]methyl}-6-oxopyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1=CC(NC(=O)CN2C=C(C=CC2=O)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C16H16N2O4/c1-2-11-4-3-5-13(8-11)17-14(19)10-18-9-12(16(21)22)6-7-15(18)20/h3-9H,2,10H2,1H3,(H,17,19)(H,21,22)

InChI Key

DZJOJMJMCWMOFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Anilide
N-arylamide
Dihydropyridine
Pyridinone
Hydropyridine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.075 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.55	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.95 m³·mol⁻¹	ChemAxon
Polarizability	30.37 Å³	ChemAxon
Number of Rings	2	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

HMDB0243809

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29353396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71700183

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid (CFc000223345)

MOL for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

3D MOL for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

3D SDF for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

3D-SDF for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

PDB for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

3D PDB for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

SMILES for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

INCHI for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

Structure for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)

3D Structure for CFc000223345 (1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid)