2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C31H29N7O2 — CID 90682043

IUPAC2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC
InChIInChI=1S/C31H29N7O2/c1-39-28-8-4-21(18-29(28)40-2)31-33-24-6-3-20(17-26(24)35-31)30-34-25-7-5-23(19-27(25)36-30)38-15-13-37(14-16-38)22-9-11-32-12-10-22/h3-12,17-19H,13-16H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyATVJCVBIWJSLCQ-UHFFFAOYSA-N
MW531.62 g/mol
LogP5.51
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 90682043) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID90682043
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC
InChIInChI=1S/C31H29N7O2/c1-39-28-8-4-21(18-29(28)40-2)31-33-24-6-3-20(17-26(24)35-31)30-34-25-7-5-23(19-27(25)36-30)38-15-13-37(14-16-38)22-9-11-32-12-10-22/h3-12,17-19H,13-16H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyATVJCVBIWJSLCQ-UHFFFAOYSA-N
XLogP5.51
TPSA95.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole 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 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 90682043) is 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is ATVJCVBIWJSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-39-28-8-4-21(18-29(28)40-2)31-33-24-6-3-20(17-26(24)35-31)30-34-25-7-5-23(19-27(25)36-30)38-15-13-37(14-16-38)22-9-11-32-12-10-22/h3-12,17-19H,13-16H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 531.62 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 90682043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).