3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile

C36H41N5 — CID 4679534

About 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4679534) has the molecular formula C36H41N5 and a molecular weight of 543.76 g/mol. Its IUPAC name is 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 4679534
• Molecular Formula: C36H41N5
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.34
• IUPAC Name: 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1
• InChI: InChI=1S/C36H41N5/c1-3-4-5-6-7-8-17-30-27(2)32(25-37)35-38-33-19-11-12-20-34(33)41(35)36(30)40-23-21-39(22-24-40)26-29-16-13-15-28-14-9-10-18-31(28)29/h9-16,18-20H,3-8,17,21-24,26H2,1-2H3
• InChIKey: GUZOUOZSGFIKKW-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 47.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4679534) is 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1.

What is the InChIKey of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is GUZOUOZSGFIKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5/c1-3-4-5-6-7-8-17-30-27(2)32(25-37)35-38-33-19-11-12-20-34(33)41(35)36(30)40-23-21-39(22-24-40)26-29-16-13-15-28-14-9-10-18-31(28)29/h9-16,18-20H,3-8,17,21-24,26H2,1-2H3.

What are the key properties of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile?

3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 543.76 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4679534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).