1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C28H27N5O2 — CID 5276095

IUPAC1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(CCn4cccn4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C28H27N5O2/c34-28(35)21-9-12-26-25(18-21)31-27(33(26)23-5-2-1-3-6-23)20-8-11-24-19(17-20)7-10-22(30-24)13-16-32-15-4-14-29-32/h4,7-12,14-15,17-18,23H,1-3,5-6,13,16H2,(H,34,35)
InChIKeySQMUJHTVYNJDFL-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.89
Rot. Bonds6

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

1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276095) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276095
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(CCn4cccn4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C28H27N5O2/c34-28(35)21-9-12-26-25(18-21)31-27(33(26)23-5-2-1-3-6-23)20-8-11-24-19(17-20)7-10-22(30-24)13-16-32-15-4-14-29-32/h4,7-12,14-15,17-18,23H,1-3,5-6,13,16H2,(H,34,35)
InChIKeySQMUJHTVYNJDFL-UHFFFAOYSA-N
XLogP5.89
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.89
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-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276095) is 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(CCn4cccn4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is SQMUJHTVYNJDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c34-28(35)21-9-12-26-25(18-21)31-27(33(26)23-5-2-1-3-6-23)20-8-11-24-19(17-20)7-10-22(30-24)13-16-32-15-4-14-29-32/h4,7-12,14-15,17-18,23H,1-3,5-6,13,16H2,(H,34,35).
What are the key properties of 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 465.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).