(3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C32H38N4O3S — CID 98271183

About (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98271183) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98271183
• Molecular Formula: C32H38N4O3S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.27
• IUPAC Name: (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc(N2CCN(CCNC(=O)[C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)cc1
• InChI: InChI=1S/C32H38N4O3S/c1-39-25-14-12-23(13-15-25)35-20-18-34(19-21-35)17-16-33-31(37)29-26-9-4-5-10-27(26)32(38)36(24-7-2-3-8-24)30(29)28-11-6-22-40-28/h4-6,9-15,22,24,29-30H,2-3,7-8,16-21H2,1H3,(H,33,37)/t29-,30-/m1/s1
• InChIKey: NGGAEFQZQORXGV-LOYHVIPDSA-N
• XLogP: 4.92
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98271183) is (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(N2CCN(CCNC(=O)[C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)cc1.

What is the InChIKey of (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is NGGAEFQZQORXGV-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-39-25-14-12-23(13-15-25)35-20-18-34(19-21-35)17-16-33-31(37)29-26-9-4-5-10-27(26)32(38)36(24-7-2-3-8-24)30(29)28-11-6-22-40-28/h4-6,9-15,22,24,29-30H,2-3,7-8,16-21H2,1H3,(H,33,37)/t29-,30-/m1/s1.

What are the key properties of (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 558.75 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98271183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).