1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C40H39N5O3 — CID 5276123

IUPAC1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C40H39N5O3/c1-44(2)22-21-41-39(46)29-13-17-32(26-9-5-3-6-10-26)33(24-29)35-19-14-27-23-28(15-18-34(27)42-35)38-43-36-25-30(40(47)48)16-20-37(36)45(38)31-11-7-4-8-12-31/h3,5-6,9-10,13-20,23-25,31H,4,7-8,11-12,21-22H2,1-2H3,(H,41,46)(H,47,48)
InChIKeyJULFPUNBABNHRA-UHFFFAOYSA-N
MW637.78 g/mol
LogP8.08
Rot. Bonds9

About 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276123) has the molecular formula C40H39N5O3 and a molecular weight of 637.78 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276123
Molecular FormulaC40H39N5O3
Molecular Weight637.78 g/mol
Exact Mass637.31
IUPAC Name1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C40H39N5O3/c1-44(2)22-21-41-39(46)29-13-17-32(26-9-5-3-6-10-26)33(24-29)35-19-14-27-23-28(15-18-34(27)42-35)38-43-36-25-30(40(47)48)16-20-37(36)45(38)31-11-7-4-8-12-31/h3,5-6,9-10,13-20,23-25,31H,4,7-8,11-12,21-22H2,1-2H3,(H,41,46)(H,47,48)
InChIKeyJULFPUNBABNHRA-UHFFFAOYSA-N
XLogP8.08
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276123) is 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is CN(C)CCNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is JULFPUNBABNHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O3/c1-44(2)22-21-41-39(46)29-13-17-32(26-9-5-3-6-10-26)33(24-29)35-19-14-27-23-28(15-18-34(27)42-35)38-43-36-25-30(40(47)48)16-20-37(36)45(38)31-11-7-4-8-12-31/h3,5-6,9-10,13-20,23-25,31H,4,7-8,11-12,21-22H2,1-2H3,(H,41,46)(H,47,48).
What are the key properties of 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 637.78 g/mol, XLogP of 8.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).