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

C31H38N4O3S — CID 98248532

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

(3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98248532) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is (3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98248532
• Molecular Formula: C31H38N4O3S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.27
• IUPAC Name: (3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc(N2CCN(CCNC(=O)[C@@H]3c4ccccc4C(=O)N(CC(C)C)[C@@H]3c3cccs3)CC2)cc1
• InChI: InChI=1S/C31H38N4O3S/c1-22(2)21-35-29(27-9-6-20-39-27)28(25-7-4-5-8-26(25)31(35)37)30(36)32-14-15-33-16-18-34(19-17-33)23-10-12-24(38-3)13-11-23/h4-13,20,22,28-29H,14-19,21H2,1-3H3,(H,32,36)/t28-,29-/m1/s1
• InChIKey: MYJHILUYYXOUMW-FQLXRVMXSA-N
• XLogP: 4.63
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	4.63
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)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98248532) is (3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

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

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

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

The InChIKey is MYJHILUYYXOUMW-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-22(2)21-35-29(27-9-6-20-39-27)28(25-7-4-5-8-26(25)31(35)37)30(36)32-14-15-33-16-18-34(19-17-33)23-10-12-24(38-3)13-11-23/h4-13,20,22,28-29H,14-19,21H2,1-3H3,(H,32,36)/t28-,29-/m1/s1.

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

(3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 546.74 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).