2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C37H31ClN4O3 — CID 5276002

IUPAC2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H31ClN4O3/c1-39-36(43)25-9-15-29(22-7-13-27(38)14-8-22)30(20-25)32-17-10-23-19-24(11-16-31(23)40-32)35-41-33-21-26(37(44)45)12-18-34(33)42(35)28-5-3-2-4-6-28/h7-21,28H,2-6H2,1H3,(H,39,43)(H,44,45)
InChIKeySTOHBULMKCKTMF-UHFFFAOYSA-N
MW615.13 g/mol
LogP8.80
Rot. Bonds6

About 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276002) has the molecular formula C37H31ClN4O3 and a molecular weight of 615.13 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276002
Molecular FormulaC37H31ClN4O3
Molecular Weight615.13 g/mol
Exact Mass614.21
IUPAC Name2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H31ClN4O3/c1-39-36(43)25-9-15-29(22-7-13-27(38)14-8-22)30(20-25)32-17-10-23-19-24(11-16-31(23)40-32)35-41-33-21-26(37(44)45)12-18-34(33)42(35)28-5-3-2-4-6-28/h7-21,28H,2-6H2,1H3,(H,39,43)(H,44,45)
InChIKeySTOHBULMKCKTMF-UHFFFAOYSA-N
XLogP8.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276002) is 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is STOHBULMKCKTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClN4O3/c1-39-36(43)25-9-15-29(22-7-13-27(38)14-8-22)30(20-25)32-17-10-23-19-24(11-16-31(23)40-32)35-41-33-21-26(37(44)45)12-18-34(33)42(35)28-5-3-2-4-6-28/h7-21,28H,2-6H2,1H3,(H,39,43)(H,44,45).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 615.13 g/mol, XLogP of 8.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).