1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid

C23H15ClN4O2 — CID 134372868

IUPAC1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccncc3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C23H15ClN4O2/c1-13-27-22-17(23(29)30)11-15(14-5-8-25-9-6-14)12-20(22)28(13)19-7-10-26-21-16(19)3-2-4-18(21)24/h2-12H,1H3,(H,29,30)
InChIKeyZAYNNKBYIIIAOC-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.30
Rot. Bonds3

About 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid

1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid (PubChem CID 134372868) has the molecular formula C23H15ClN4O2 and a molecular weight of 414.85 g/mol. Its IUPAC name is 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
PubChem CID134372868
Molecular FormulaC23H15ClN4O2
Molecular Weight414.85 g/mol
Exact Mass414.09
IUPAC Name1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccncc3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C23H15ClN4O2/c1-13-27-22-17(23(29)30)11-15(14-5-8-25-9-6-14)12-20(22)28(13)19-7-10-26-21-16(19)3-2-4-18(21)24/h2-12H,1H3,(H,29,30)
InChIKeyZAYNNKBYIIIAOC-UHFFFAOYSA-N
XLogP5.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid (CID 134372868) is 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccncc3)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid?
The InChIKey is ZAYNNKBYIIIAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O2/c1-13-27-22-17(23(29)30)11-15(14-5-8-25-9-6-14)12-20(22)28(13)19-7-10-26-21-16(19)3-2-4-18(21)24/h2-12H,1H3,(H,29,30).
What are the key properties of 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid?
1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid has a molecular weight of 414.85 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 134372868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).