1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid

C35H34N6O2 — CID 5276071

IUPAC1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cc(NCCCn4ccnc4)c3c1)n2C1CCCCC1
InChIInChI=1S/C35H34N6O2/c42-35(43)26-13-15-33-32(21-26)39-34(41(33)27-10-5-2-6-11-27)25-12-14-29-28(20-25)31(37-16-7-18-40-19-17-36-23-40)22-30(38-29)24-8-3-1-4-9-24/h1,3-4,8-9,12-15,17,19-23,27H,2,5-7,10-11,16,18H2,(H,37,38)(H,42,43)
InChIKeyVIOCXQKXETWUKN-UHFFFAOYSA-N
MW570.70 g/mol
LogP7.82
Rot. Bonds9

About 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276071) has the molecular formula C35H34N6O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276071
Molecular FormulaC35H34N6O2
Molecular Weight570.70 g/mol
Exact Mass570.27
IUPAC Name1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cc(NCCCn4ccnc4)c3c1)n2C1CCCCC1
InChIInChI=1S/C35H34N6O2/c42-35(43)26-13-15-33-32(21-26)39-34(41(33)27-10-5-2-6-11-27)25-12-14-29-28(20-25)31(37-16-7-18-40-19-17-36-23-40)22-30(38-29)24-8-3-1-4-9-24/h1,3-4,8-9,12-15,17,19-23,27H,2,5-7,10-11,16,18H2,(H,37,38)(H,42,43)
InChIKeyVIOCXQKXETWUKN-UHFFFAOYSA-N
XLogP7.82
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276071) is 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cc(NCCCn4ccnc4)c3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is VIOCXQKXETWUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O2/c42-35(43)26-13-15-33-32(21-26)39-34(41(33)27-10-5-2-6-11-27)25-12-14-29-28(20-25)31(37-16-7-18-40-19-17-36-23-40)22-30(38-29)24-8-3-1-4-9-24/h1,3-4,8-9,12-15,17,19-23,27H,2,5-7,10-11,16,18H2,(H,37,38)(H,42,43).
What are the key properties of 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 570.70 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).