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

C32H34N4O6 — CID 15999071

IUPAC2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=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
InChIKeyNLFXDEWIBIYGOP-UHFFFAOYSA-N
MW570.65 g/mol
LogP4.58
Rot. Bonds7

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

2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15999071) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID15999071
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=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
InChIKeyNLFXDEWIBIYGOP-UHFFFAOYSA-N
XLogP4.58
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 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 2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15999071) is 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 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 2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
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 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 15999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).