6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid

C30H28N4O5 — CID 18663762

IUPAC6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
SMILESCCCCc1nc2cccnc2n1Cc1ccc2nc(-c3cccc(C(=O)O)c3OC)c(C)c(C(=O)O)c2c1
InChIInChI=1S/C30H28N4O5/c1-4-5-11-24-32-23-10-7-14-31-28(23)34(24)16-18-12-13-22-21(15-18)25(30(37)38)17(2)26(33-22)19-8-6-9-20(29(35)36)27(19)39-3/h6-10,12-15H,4-5,11,16H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyAKEMLPQEBKQMQU-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.75
Rot. Bonds9

About 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid

6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid (PubChem CID 18663762) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
PubChem CID18663762
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
SMILESCCCCc1nc2cccnc2n1Cc1ccc2nc(-c3cccc(C(=O)O)c3OC)c(C)c(C(=O)O)c2c1
InChIInChI=1S/C30H28N4O5/c1-4-5-11-24-32-23-10-7-14-31-28(23)34(24)16-18-12-13-22-21(15-18)25(30(37)38)17(2)26(33-22)19-8-6-9-20(29(35)36)27(19)39-3/h6-10,12-15H,4-5,11,16H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyAKEMLPQEBKQMQU-UHFFFAOYSA-N
XLogP5.75
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-bromo-4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]benzoate
CID 70208197
2-[3-bromo-6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 67843183
2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 142633699
methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate
CID 19044791
1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile
CID 19759228
2-[4-[[6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017914
2-butyl-3-ethylimidazo[4,5-b]pyridine
CID 150562237
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616
1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 46331417
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-(3-methoxyphenyl)butanamide
CID 46360040

Frequently Asked Questions

What is the IUPAC name of 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid (CID 18663762) is 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid is CCCCc1nc2cccnc2n1Cc1ccc2nc(-c3cccc(C(=O)O)c3OC)c(C)c(C(=O)O)c2c1.
What is the InChIKey of 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
The InChIKey is AKEMLPQEBKQMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-4-5-11-24-32-23-10-7-14-31-28(23)34(24)16-18-12-13-22-21(15-18)25(30(37)38)17(2)26(33-22)19-8-6-9-20(29(35)36)27(19)39-3/h6-10,12-15H,4-5,11,16H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid has a molecular weight of 524.58 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 18663762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).