N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C31H39N3O2S — CID 22549385

About N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549385) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 22549385
• Molecular Formula: C31H39N3O2S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1c1cccs1
• InChI: InChI=1S/C31H39N3O2S/c1-22(2)20-34-29(27-16-10-19-37-27)28(25-14-8-9-15-26(25)31(34)36)30(35)32-17-11-18-33(23(3)4)21-24-12-6-5-7-13-24/h5-10,12-16,19,22-23,28-29H,11,17-18,20-21H2,1-4H3,(H,32,35)
• InChIKey: JHWNGRAWSBQZHE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	6.10
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 N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549385) is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1c1cccs1.

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

The InChIKey is JHWNGRAWSBQZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-22(2)20-34-29(27-16-10-19-37-27)28(25-14-8-9-15-26(25)31(34)36)30(35)32-17-11-18-33(23(3)4)21-24-12-6-5-7-13-24/h5-10,12-16,19,22-23,28-29H,11,17-18,20-21H2,1-4H3,(H,32,35).

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

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 517.74 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).