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

C31H34N4O4S — CID 25143406

IUPAC3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C31H34N4O4S/c1-3-27(23-12-6-4-7-13-23)32-30(36)29-25-16-10-11-17-26(25)31(37)35(24-14-8-5-9-15-24)28(29)22-33-18-20-34(21-19-33)40(2,38)39/h4-17,27H,3,18-22H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyAGGWDCILMRUDBY-MHZLTWQESA-N
MW558.70 g/mol
LogP3.95
Rot. Bonds8

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

3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 25143406) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID25143406
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C31H34N4O4S/c1-3-27(23-12-6-4-7-13-23)32-30(36)29-25-16-10-11-17-26(25)31(37)35(24-14-8-5-9-15-24)28(29)22-33-18-20-34(21-19-33)40(2,38)39/h4-17,27H,3,18-22H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyAGGWDCILMRUDBY-MHZLTWQESA-N
XLogP3.95
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 25143406) is 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is AGGWDCILMRUDBY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-3-27(23-12-6-4-7-13-23)32-30(36)29-25-16-10-11-17-26(25)31(37)35(24-14-8-5-9-15-24)28(29)22-33-18-20-34(21-19-33)40(2,38)39/h4-17,27H,3,18-22H2,1-2H3,(H,32,36)/t27-/m0/s1.
What are the key properties of 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 25143406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).