N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide

C42H48N6O — CID 67636515

About N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide

N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide (PubChem CID 67636515) has the molecular formula C42H48N6O and a molecular weight of 652.89 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide
• PubChem CID: 67636515
• Molecular Formula: C42H48N6O
• Molecular Weight: 652.89 g/mol
• Exact Mass: 652.39
• IUPAC Name: N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide
• SMILES: Cc1ccc(C(=CCN2CCCC2)c2cccc(CC=CN(CCC(C)C)C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1
• InChI: InChI=1S/C42H48N6O/c1-31(2)21-28-47(42(49)36-18-14-34(15-19-36)30-48-33(4)44-40-29-43-23-20-41(40)48)26-8-10-37-9-7-11-39(45-37)38(22-27-46-24-5-6-25-46)35-16-12-32(3)13-17-35/h7-9,11-20,22-23,26,29,31H,5-6,10,21,24-25,27-28,30H2,1-4H3
• InChIKey: WGVDJZRISWYCBI-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.89
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide?

The IUPAC name of N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide (CID 67636515) is N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide.

What is the SMILES notation for N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide?

The canonical SMILES for N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide is Cc1ccc(C(=CCN2CCCC2)c2cccc(CC=CN(CCC(C)C)C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1.

What is the InChIKey of N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide?

The InChIKey is WGVDJZRISWYCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O/c1-31(2)21-28-47(42(49)36-18-14-34(15-19-36)30-48-33(4)44-40-29-43-23-20-41(40)48)26-8-10-37-9-7-11-39(45-37)38(22-27-46-24-5-6-25-46)35-16-12-32(3)13-17-35/h7-9,11-20,22-23,26,29,31H,5-6,10,21,24-25,27-28,30H2,1-4H3.

What are the key properties of N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide?

N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide has a molecular weight of 652.89 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]benzamide is sourced from PubChem (CID 67636515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).