(13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C32H34N4O6 — CID 92853930

About (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 92853930) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 92853930
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C32H34N4O6/c1-3-41-27-19-21-13-14-35-30(26(21)20-28(27)42-4-2)29(24-7-5-6-8-25(24)31(35)37)32(38)34-17-15-33(16-18-34)22-9-11-23(12-10-22)36(39)40/h5-12,19-20,29-30H,3-4,13-18H2,1-2H3/t29-,30+/m0/s1
• InChIKey: NLFXDEWIBIYGOP-XZWHSSHBSA-N
• XLogP: 4.58
• TPSA: 105.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 92853930) is (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

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

The canonical SMILES for (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(=O)N1CC2.

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

The InChIKey is NLFXDEWIBIYGOP-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-3-41-27-19-21-13-14-35-30(26(21)20-28(27)42-4-2)29(24-7-5-6-8-25(24)31(35)37)32(38)34-17-15-33(16-18-34)22-9-11-23(12-10-22)36(39)40/h5-12,19-20,29-30H,3-4,13-18H2,1-2H3/t29-,30+/m0/s1.

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

(13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 570.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 92853930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).