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

C35H41FN4O4 — CID 92853937

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

(13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92853937) has the molecular formula C35H41FN4O4 and a molecular weight of 600.74 g/mol. Its IUPAC name is (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92853937
• Molecular Formula: C35H41FN4O4
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.31
• IUPAC Name: (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C35H41FN4O4/c1-3-43-30-22-24-14-17-40-33(29(24)23-31(30)44-4-2)32(27-8-5-6-9-28(27)35(40)42)34(41)37-15-7-16-38-18-20-39(21-19-38)26-12-10-25(36)11-13-26/h5-6,8-13,22-23,32-33H,3-4,7,14-21H2,1-2H3,(H,37,41)/t32-,33+/m1/s1
• InChIKey: HZCSRCVVKNMIKL-SAIUNTKASA-N
• XLogP: 4.79
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.79
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,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92853937) is (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

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

The canonical SMILES for (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc3C(=O)N1CC2.

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

The InChIKey is HZCSRCVVKNMIKL-SAIUNTKASA-N. The full InChI is InChI=1S/C35H41FN4O4/c1-3-43-30-22-24-14-17-40-33(29(24)23-31(30)44-4-2)32(27-8-5-6-9-28(27)35(40)42)34(41)37-15-7-16-38-18-20-39(21-19-38)26-12-10-25(36)11-13-26/h5-6,8-13,22-23,32-33H,3-4,7,14-21H2,1-2H3,(H,37,41)/t32-,33+/m1/s1.

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

(13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 600.74 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92853937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).