2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride

C36H36Cl2N4O4 — CID 69471541

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
SMILESCC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3C3CCCCC3)cc2)c1.Cl
InChIInChI=1S/C36H35ClN4O4.ClH/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29;/h8-20,22,29H,3-7,21H2,1-2H3,(H,39,42)(H,43,44);1H
InChIKeyAVWSQJLMTZOSEC-UHFFFAOYSA-N
MW659.61 g/mol
LogP8.76
Rot. Bonds9

About 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride (PubChem CID 69471541) has the molecular formula C36H36Cl2N4O4 and a molecular weight of 659.61 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
PubChem CID69471541
Molecular FormulaC36H36Cl2N4O4
Molecular Weight659.61 g/mol
Exact Mass658.21
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
SMILESCC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3C3CCCCC3)cc2)c1.Cl
InChIInChI=1S/C36H35ClN4O4.ClH/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29;/h8-20,22,29H,3-7,21H2,1-2H3,(H,39,42)(H,43,44);1H
InChIKeyAVWSQJLMTZOSEC-UHFFFAOYSA-N
XLogP8.76
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride (CID 69471541) is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride is CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3C3CCCCC3)cc2)c1.Cl.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?
The InChIKey is AVWSQJLMTZOSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O4.ClH/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29;/h8-20,22,29H,3-7,21H2,1-2H3,(H,39,42)(H,43,44);1H.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?
2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride has a molecular weight of 659.61 g/mol, XLogP of 8.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 69471541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).