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

C30H25ClN4O3 — CID 5276128

IUPAC2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)Nc4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C30H25ClN4O3/c31-21-9-11-22(12-10-21)32-29(36)25-14-6-18-16-19(7-13-24(18)33-25)28-34-26-17-20(30(37)38)8-15-27(26)35(28)23-4-2-1-3-5-23/h6-17,23H,1-5H2,(H,32,36)(H,37,38)
InChIKeyUXBKIKNKACHJFS-UHFFFAOYSA-N
MW525.01 g/mol
LogP7.36
Rot. Bonds5

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

2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276128) has the molecular formula C30H25ClN4O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276128
Molecular FormulaC30H25ClN4O3
Molecular Weight525.01 g/mol
Exact Mass524.16
IUPAC Name2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)Nc4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C30H25ClN4O3/c31-21-9-11-22(12-10-21)32-29(36)25-14-6-18-16-19(7-13-24(18)33-25)28-34-26-17-20(30(37)38)8-15-27(26)35(28)23-4-2-1-3-5-23/h6-17,23H,1-5H2,(H,32,36)(H,37,38)
InChIKeyUXBKIKNKACHJFS-UHFFFAOYSA-N
XLogP7.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276128) is 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)Nc4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is UXBKIKNKACHJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O3/c31-21-9-11-22(12-10-21)32-29(36)25-14-6-18-16-19(7-13-24(18)33-25)28-34-26-17-20(30(37)38)8-15-27(26)35(28)23-4-2-1-3-5-23/h6-17,23H,1-5H2,(H,32,36)(H,37,38).
What are the key properties of 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 525.01 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).