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

C32H27N5O2 — CID 5276069

IUPAC1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cnn(-c5ccccc5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C32H27N5O2/c38-32(39)23-13-16-30-29(18-23)35-31(37(30)26-9-5-2-6-10-26)22-12-15-27-21(17-22)11-14-28(34-27)24-19-33-36(20-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-20,26H,2,5-6,9-10H2,(H,38,39)
InChIKeyDBYOKZIKCLNGOX-UHFFFAOYSA-N
MW513.60 g/mol
LogP7.31
Rot. Bonds5

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

1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276069) has the molecular formula C32H27N5O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276069
Molecular FormulaC32H27N5O2
Molecular Weight513.60 g/mol
Exact Mass513.22
IUPAC Name1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cnn(-c5ccccc5)c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C32H27N5O2/c38-32(39)23-13-16-30-29(18-23)35-31(37(30)26-9-5-2-6-10-26)22-12-15-27-21(17-22)11-14-28(34-27)24-19-33-36(20-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-20,26H,2,5-6,9-10H2,(H,38,39)
InChIKeyDBYOKZIKCLNGOX-UHFFFAOYSA-N
XLogP7.31
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 57.31
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-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276069) is 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cnn(-c5ccccc5)c4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is DBYOKZIKCLNGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2/c38-32(39)23-13-16-30-29(18-23)35-31(37(30)26-9-5-2-6-10-26)22-12-15-27-21(17-22)11-14-28(34-27)24-19-33-36(20-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-20,26H,2,5-6,9-10H2,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 7.31, 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-(1-phenylpyrazol-4-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).