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

C36H41N5 — CID 4679534

IUPAC3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=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
InChIKeyGUZOUOZSGFIKKW-UHFFFAOYSA-N
MW543.76 g/mol
LogP8.05
Rot. Bonds10

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 Name3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4679534
Molecular FormulaC36H41N5
Molecular Weight543.76 g/mol
Exact Mass543.34
IUPAC Name3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=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
InChIKeyGUZOUOZSGFIKKW-UHFFFAOYSA-N
XLogP8.05
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).