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

C37H38N4O2 — CID 25142992

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=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
InChIKeyZUYFUAFKVCRGFU-XIFFEERXSA-N
MW570.74 g/mol
LogP6.19
Rot. Bonds9

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 Name3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID25142992
Molecular FormulaC37H38N4O2
Molecular Weight570.74 g/mol
Exact Mass570.30
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=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
InChIKeyZUYFUAFKVCRGFU-XIFFEERXSA-N
XLogP6.19
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).