1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

C38H40N6O2 — CID 91271098

IUPAC1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESCc1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIInChI=1S/C19H19N3O2.C19H21N3/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-14-10-11-18-17(13-14)21-19(16-9-5-6-12-20-16)22(18)15-7-3-2-4-8-15/h4-5,8-12,14H,1-3,6-7H2,(H,23,24);5-6,9-13,15H,2-4,7-8H2,1H3
InChIKeyLMNOSEVGQNAALZ-UHFFFAOYSA-N
MW612.78 g/mol
LogP9.21
Rot. Bonds5

About 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 91271098) has the molecular formula C38H40N6O2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
PubChem CID91271098
Molecular FormulaC38H40N6O2
Molecular Weight612.78 g/mol
Exact Mass612.32
IUPAC Name1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESCc1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIInChI=1S/C19H19N3O2.C19H21N3/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-14-10-11-18-17(13-14)21-19(16-9-5-6-12-20-16)22(18)15-7-3-2-4-8-15/h4-5,8-12,14H,1-3,6-7H2,(H,23,24);5-6,9-13,15H,2-4,7-8H2,1H3
InChIKeyLMNOSEVGQNAALZ-UHFFFAOYSA-N
XLogP9.21
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 91271098) is 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is Cc1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is LMNOSEVGQNAALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C19H21N3/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-14-10-11-18-17(13-14)21-19(16-9-5-6-12-20-16)22(18)15-7-3-2-4-8-15/h4-5,8-12,14H,1-3,6-7H2,(H,23,24);5-6,9-13,15H,2-4,7-8H2,1H3.
What are the key properties of 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 612.78 g/mol, XLogP of 9.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 91271098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).