2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid

C28H24N4O4 — CID 22370563

IUPAC2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3C(=O)O)cc(C(=O)O)c2c1
InChIInChI=1S/C28H24N4O4/c1-4-24-31-25-15(2)11-16(3)29-26(25)32(24)14-17-9-10-22-20(12-17)21(28(35)36)13-23(30-22)18-7-5-6-8-19(18)27(33)34/h5-13H,4,14H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyAAEDQYLMVAQHIL-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.27
Rot. Bonds6

About 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid

2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid (PubChem CID 22370563) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
PubChem CID22370563
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3C(=O)O)cc(C(=O)O)c2c1
InChIInChI=1S/C28H24N4O4/c1-4-24-31-25-15(2)11-16(3)29-26(25)32(24)14-17-9-10-22-20(12-17)21(28(35)36)13-23(30-22)18-7-5-6-8-19(18)27(33)34/h5-13H,4,14H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyAAEDQYLMVAQHIL-UHFFFAOYSA-N
XLogP5.27
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid (CID 22370563) is 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3C(=O)O)cc(C(=O)O)c2c1.
What is the InChIKey of 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid?
The InChIKey is AAEDQYLMVAQHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-4-24-31-25-15(2)11-16(3)29-26(25)32(24)14-17-9-10-22-20(12-17)21(28(35)36)13-23(30-22)18-7-5-6-8-19(18)27(33)34/h5-13H,4,14H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid?
2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 22370563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).