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

C28H39N3O2S — CID 92686604

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

(3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92686604) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92686604
• Molecular Formula: C28H39N3O2S
• Molecular Weight: 481.71 g/mol
• Exact Mass: 481.28
• IUPAC Name: (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-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)NCCCN2C[C@H](C)C[C@H](C)C2)[C@H]1c1cccs1
• InChI: InChI=1S/C28H39N3O2S/c1-19(2)16-31-26(24-11-7-14-34-24)25(22-9-5-6-10-23(22)28(31)33)27(32)29-12-8-13-30-17-20(3)15-21(4)18-30/h5-7,9-11,14,19-21,25-26H,8,12-13,15-18H2,1-4H3,(H,29,32)/t20-,21+,25-,26+/m0/s1
• InChIKey: JZXJENSQODVAJC-LHYMKVENSA-N
• XLogP: 5.17
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92686604) is (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-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)NCCCN2C[C@H](C)C[C@H](C)C2)[C@H]1c1cccs1.

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

The InChIKey is JZXJENSQODVAJC-LHYMKVENSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-19(2)16-31-26(24-11-7-14-34-24)25(22-9-5-6-10-23(22)28(31)33)27(32)29-12-8-13-30-17-20(3)15-21(4)18-30/h5-7,9-11,14,19-21,25-26H,8,12-13,15-18H2,1-4H3,(H,29,32)/t20-,21+,25-,26+/m0/s1.

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

(3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 481.71 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92686604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).