1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C42H40N4O5 — CID 5276039

IUPAC1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)cc1OC
InChIInChI=1S/C42H40N4O5/c1-50-38-19-14-26(25-39(38)51-2)32-15-10-29(41(47)45-20-6-7-21-45)23-33(32)35-17-11-27-22-28(12-16-34(27)43-35)40-44-36-24-30(42(48)49)13-18-37(36)46(40)31-8-4-3-5-9-31/h10-19,22-25,31H,3-9,20-21H2,1-2H3,(H,48,49)
InChIKeyLUOUUDSRCXPXJZ-UHFFFAOYSA-N
MW680.81 g/mol
LogP9.04
Rot. Bonds8

About 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276039) has the molecular formula C42H40N4O5 and a molecular weight of 680.81 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276039
Molecular FormulaC42H40N4O5
Molecular Weight680.81 g/mol
Exact Mass680.30
IUPAC Name1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)cc1OC
InChIInChI=1S/C42H40N4O5/c1-50-38-19-14-26(25-39(38)51-2)32-15-10-29(41(47)45-20-6-7-21-45)23-33(32)35-17-11-27-22-28(12-16-34(27)43-35)40-44-36-24-30(42(48)49)13-18-37(36)46(40)31-8-4-3-5-9-31/h10-19,22-25,31H,3-9,20-21H2,1-2H3,(H,48,49)
InChIKeyLUOUUDSRCXPXJZ-UHFFFAOYSA-N
XLogP9.04
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276039) is 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)cc1OC.
What is the InChIKey of 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is LUOUUDSRCXPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O5/c1-50-38-19-14-26(25-39(38)51-2)32-15-10-29(41(47)45-20-6-7-21-45)23-33(32)35-17-11-27-22-28(12-16-34(27)43-35)40-44-36-24-30(42(48)49)13-18-37(36)46(40)31-8-4-3-5-9-31/h10-19,22-25,31H,3-9,20-21H2,1-2H3,(H,48,49).
What are the key properties of 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 680.81 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).