1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C32H29Cl2N5O — CID 19259267

About 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259267) has the molecular formula C32H29Cl2N5O and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 19259267
• Molecular Formula: C32H29Cl2N5O
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.17
• IUPAC Name: 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: COc1ccc(Cl)cc1CN1CCN(c2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n23)CC1
• InChI: InChI=1S/C32H29Cl2N5O/c1-21-25(18-22-7-3-4-8-27(22)34)32(39-29-10-6-5-9-28(29)36-31(39)26(21)19-35)38-15-13-37(14-16-38)20-23-17-24(33)11-12-30(23)40-2/h3-12,17H,13-16,18,20H2,1-2H3
• InChIKey: MYUYSTDNRVVIJJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 56.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259267) is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(Cl)cc1CN1CCN(c2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n23)CC1.

What is the InChIKey of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is MYUYSTDNRVVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O/c1-21-25(18-22-7-3-4-8-27(22)34)32(39-29-10-6-5-9-28(29)36-31(39)26(21)19-35)38-15-13-37(14-16-38)20-23-17-24(33)11-12-30(23)40-2/h3-12,17H,13-16,18,20H2,1-2H3.

What are the key properties of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 570.52 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).