(3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C32H40N4O3S — CID 98224555

About (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98224555) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98224555
• Molecular Formula: C32H40N4O3S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.28
• IUPAC Name: (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)[C@@H]1c1cccs1
• InChI: InChI=1S/C32H40N4O3S/c1-23-11-12-24(2)27(22-23)35-17-15-34(16-18-35)14-7-13-33-31(37)29-25-8-4-5-9-26(25)32(38)36(19-20-39-3)30(29)28-10-6-21-40-28/h4-6,8-12,21-22,29-30H,7,13-20H2,1-3H3,(H,33,37)/t29-,30-/m0/s1
• InChIKey: LBSAPWVATAANLU-KYJUHHDHSA-N
• XLogP: 4.62
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98224555) is (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)[C@@H]1c1cccs1.

What is the InChIKey of (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is LBSAPWVATAANLU-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-23-11-12-24(2)27(22-23)35-17-15-34(16-18-35)14-7-13-33-31(37)29-25-8-4-5-9-26(25)32(38)36(19-20-39-3)30(29)28-10-6-21-40-28/h4-6,8-12,21-22,29-30H,7,13-20H2,1-3H3,(H,33,37)/t29-,30-/m0/s1.

What are the key properties of (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 560.76 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98224555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).