3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C41H44N4O3 — CID 67132402

About 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 67132402) has the molecular formula C41H44N4O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• PubChem CID: 67132402
• Molecular Formula: C41H44N4O3
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.34
• IUPAC Name: 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• SMILES: CC[C@H](NC(=O)c1c(CN2CCC(c3ccccc3)(N(C)C(C)=O)CC2)n(-c2cccc(C)c2)c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C41H44N4O3/c1-5-36(31-16-8-6-9-17-31)42-39(47)38-34-21-12-13-22-35(34)40(48)45(33-20-14-15-29(2)27-33)37(38)28-44-25-23-41(24-26-44,43(4)30(3)46)32-18-10-7-11-19-32/h6-22,27,36H,5,23-26,28H2,1-4H3,(H,42,47)/t36-/m0/s1
• InChIKey: ZHEOHIWUZNUKOD-BHVANESWSA-N
• XLogP: 7.15
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The IUPAC name of 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 67132402) is 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

What is the SMILES notation for 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The canonical SMILES for 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCC(c3ccccc3)(N(C)C(C)=O)CC2)n(-c2cccc(C)c2)c(=O)c2ccccc12)c1ccccc1.

What is the InChIKey of 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The InChIKey is ZHEOHIWUZNUKOD-BHVANESWSA-N. The full InChI is InChI=1S/C41H44N4O3/c1-5-36(31-16-8-6-9-17-31)42-39(47)38-34-21-12-13-22-35(34)40(48)45(33-20-14-15-29(2)27-33)37(38)28-44-25-23-41(24-26-44,43(4)30(3)46)32-18-10-7-11-19-32/h6-22,27,36H,5,23-26,28H2,1-4H3,(H,42,47)/t36-/m0/s1.

What are the key properties of 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 640.83 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67132402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).