2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C36H32N4O3 — CID 89200947

IUPAC2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(N)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H32N4O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6,37H2,1H3,(H,41,42)
InChIKeyDEQIXUKLBQJLPZ-UHFFFAOYSA-N
MW568.68 g/mol
LogP8.38
Rot. Bonds6

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

2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 89200947) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID89200947
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Name2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(N)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H32N4O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6,37H2,1H3,(H,41,42)
InChIKeyDEQIXUKLBQJLPZ-UHFFFAOYSA-N
XLogP8.38
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 89200947) is 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(N)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is DEQIXUKLBQJLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6,37H2,1H3,(H,41,42).
What are the key properties of 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 568.68 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 89200947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).