2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C32H37FN4O2S — CID 46273501

About 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46273501) has the molecular formula C32H37FN4O2S and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 46273501
• Molecular Formula: C32H37FN4O2S
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1
• InChI: InChI=1S/C32H37FN4O2S/c33-23-12-14-24(15-13-23)36-20-18-35(19-21-36)17-6-16-34-31(38)29-26-9-3-4-10-27(26)32(39)37(25-7-1-2-8-25)30(29)28-11-5-22-40-28/h3-5,9-15,22,25,29-30H,1-2,6-8,16-21H2,(H,34,38)
• InChIKey: COUHLFJHQDMRMA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46273501) is 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1.

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

The InChIKey is COUHLFJHQDMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O2S/c33-23-12-14-24(15-13-23)36-20-18-35(19-21-36)17-6-16-34-31(38)29-26-9-3-4-10-27(26)32(39)37(25-7-1-2-8-25)30(29)28-11-5-22-40-28/h3-5,9-15,22,25,29-30H,1-2,6-8,16-21H2,(H,34,38).

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

2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46273501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).