(3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C32H40N4O2S — CID 98248449

About (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98248449) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98248449
• Molecular Formula: C32H40N4O2S
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.29
• IUPAC Name: (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1
• InChI: InChI=1S/C32H40N4O2S/c1-24(2)22-36-30(28-14-8-21-39-28)29(26-12-6-7-13-27(26)32(36)38)31(37)33-15-9-16-34-17-19-35(20-18-34)23-25-10-4-3-5-11-25/h3-8,10-14,21,24,29-30H,9,15-20,22-23H2,1-2H3,(H,33,37)/t29-,30-/m1/s1
• InChIKey: DFSIEZWLZUDNIX-LOYHVIPDSA-N
• XLogP: 5.01
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98248449) is (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1.

What is the InChIKey of (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is DFSIEZWLZUDNIX-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-24(2)22-36-30(28-14-8-21-39-28)29(26-12-6-7-13-27(26)32(36)38)31(37)33-15-9-16-34-17-19-35(20-18-34)23-25-10-4-3-5-11-25/h3-8,10-14,21,24,29-30H,9,15-20,22-23H2,1-2H3,(H,33,37)/t29-,30-/m1/s1.

What are the key properties of (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 544.77 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98248449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).