(13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C32H34ClN3O4 — CID 94850439

About (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 94850439) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 94850439
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C32H34ClN3O4/c1-3-39-27-18-21-12-13-36-30(26(21)20-28(27)40-4-2)29(24-10-5-6-11-25(24)31(36)37)32(38)35-16-14-34(15-17-35)23-9-7-8-22(33)19-23/h5-11,18-20,29-30H,3-4,12-17H2,1-2H3/t29-,30+/m1/s1
• InChIKey: FTDSOBBFSYXXDR-IHLOFXLRSA-N
• XLogP: 5.32
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 94850439) is (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

What is the SMILES notation for (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3C(=O)N1CC2.

What is the InChIKey of (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is FTDSOBBFSYXXDR-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-3-39-27-18-21-12-13-36-30(26(21)20-28(27)40-4-2)29(24-10-5-6-11-25(24)31(36)37)32(38)35-16-14-34(15-17-35)23-9-7-8-22(33)19-23/h5-11,18-20,29-30H,3-4,12-17H2,1-2H3/t29-,30+/m1/s1.

What are the key properties of (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

(13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 560.09 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 94850439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).