3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C37H38N4O2 — CID 25142992

About 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 25142992) has the molecular formula C37H38N4O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• PubChem CID: 25142992
• Molecular Formula: C37H38N4O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.30
• IUPAC Name: 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• SMILES: CC[C@H](NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C37H38N4O2/c1-2-33(29-16-8-4-9-17-29)38-36(42)35-31-20-12-13-21-32(31)37(43)41(30-18-10-5-11-19-30)34(35)27-40-24-22-39(23-25-40)26-28-14-6-3-7-15-28/h3-21,33H,2,22-27H2,1H3,(H,38,42)/t33-/m0/s1
• InChIKey: ZUYFUAFKVCRGFU-XIFFEERXSA-N
• XLogP: 6.19
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 25142992) is 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

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

The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.

What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The InChIKey is ZUYFUAFKVCRGFU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H38N4O2/c1-2-33(29-16-8-4-9-17-29)38-36(42)35-31-20-12-13-21-32(31)37(43)41(30-18-10-5-11-19-30)34(35)27-40-24-22-39(23-25-40)26-28-14-6-3-7-15-28/h3-21,33H,2,22-27H2,1H3,(H,38,42)/t33-/m0/s1.

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

3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 570.74 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 25142992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).