1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid

C27H23N5O2 — CID 5276062

IUPAC1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cnccn4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C27H23N5O2/c33-27(34)19-8-11-25-23(15-19)31-26(32(25)20-4-2-1-3-5-20)18-7-9-21-17(14-18)6-10-22(30-21)24-16-28-12-13-29-24/h6-16,20H,1-5H2,(H,33,34)
InChIKeyCJRUPMHYWMLNFK-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.91
Rot. Bonds4

About 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 5276062) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
PubChem CID5276062
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cnccn4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C27H23N5O2/c33-27(34)19-8-11-25-23(15-19)31-26(32(25)20-4-2-1-3-5-20)18-7-9-21-17(14-18)6-10-22(30-21)24-16-28-12-13-29-24/h6-16,20H,1-5H2,(H,33,34)
InChIKeyCJRUPMHYWMLNFK-UHFFFAOYSA-N
XLogP5.91
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.91
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-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid (CID 5276062) is 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cnccn4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is CJRUPMHYWMLNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c33-27(34)19-8-11-25-23(15-19)31-26(32(25)20-4-2-1-3-5-20)18-7-9-21-17(14-18)6-10-22(30-21)24-16-28-12-13-29-24/h6-16,20H,1-5H2,(H,33,34).
What are the key properties of 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).