(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C33H37FN4O4 — CID 92906635

About (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92906635) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92906635
• Molecular Formula: C33H37FN4O4
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(c3ccc(F)cc3)CC1)[C@H]1c3ccccc3CCN1C2=O
• InChI: InChI=1S/C33H37FN4O4/c1-41-28-20-26-27(21-29(28)42-2)33(40)38-15-12-22-6-3-4-7-25(22)31(38)30(26)32(39)35-13-5-14-36-16-18-37(19-17-36)24-10-8-23(34)9-11-24/h3-4,6-11,20-21,30-31H,5,12-19H2,1-2H3,(H,35,39)/t30-,31-/m1/s1
• InChIKey: IOYRLJFIRXMMLC-FIRIVFDPSA-N
• XLogP: 4.01
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	4.01
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 (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92906635) is (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(c3ccc(F)cc3)CC1)[C@H]1c3ccccc3CCN1C2=O.

What is the InChIKey of (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is IOYRLJFIRXMMLC-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-41-28-20-26-27(21-29(28)42-2)33(40)38-15-12-22-6-3-4-7-25(22)31(38)30(26)32(39)35-13-5-14-36-16-18-37(19-17-36)24-10-8-23(34)9-11-24/h3-4,6-11,20-21,30-31H,5,12-19H2,1-2H3,(H,35,39)/t30-,31-/m1/s1.

What are the key properties of (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92906635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).