1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C34H31N5O2 — CID 5276083

IUPAC1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C34H31N5O2/c1-21-32(22(2)39(37-21)27-11-7-4-8-12-27)29-17-13-23-19-24(14-16-28(23)35-29)33-36-30-20-25(34(40)41)15-18-31(30)38(33)26-9-5-3-6-10-26/h4,7-8,11-20,26H,3,5-6,9-10H2,1-2H3,(H,40,41)
InChIKeyHBSBURLDWICCQF-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.92
Rot. Bonds5

About 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276083) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276083
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
IUPAC Name1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C34H31N5O2/c1-21-32(22(2)39(37-21)27-11-7-4-8-12-27)29-17-13-23-19-24(14-16-28(23)35-29)33-36-30-20-25(34(40)41)15-18-31(30)38(33)26-9-5-3-6-10-26/h4,7-8,11-20,26H,3,5-6,9-10H2,1-2H3,(H,40,41)
InChIKeyHBSBURLDWICCQF-UHFFFAOYSA-N
XLogP7.92
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276083) is 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1.
What is the InChIKey of 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is HBSBURLDWICCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c1-21-32(22(2)39(37-21)27-11-7-4-8-12-27)29-17-13-23-19-24(14-16-28(23)35-29)33-36-30-20-25(34(40)41)15-18-31(30)38(33)26-9-5-3-6-10-26/h4,7-8,11-20,26H,3,5-6,9-10H2,1-2H3,(H,40,41).
What are the key properties of 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 541.66 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).