(13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C30H30N4O6 — CID 92853947

About (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 92853947) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 92853947
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[C@H]1c3ccccc3CCN1C2=O
• InChI: InChI=1S/C30H30N4O6/c1-39-25-17-23-24(18-26(25)40-2)29(35)33-12-11-19-5-3-4-6-22(19)28(33)27(23)30(36)32-15-13-31(14-16-32)20-7-9-21(10-8-20)34(37)38/h3-10,17-18,27-28H,11-16H2,1-2H3/t27-,28+/m0/s1
• InChIKey: SVAKKIHPYUILOM-WUFINQPMSA-N
• XLogP: 3.80
• TPSA: 105.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.80
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)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 92853947) is (13S,13aS)-10,11-dimethoxy-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)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[C@H]1c3ccccc3CCN1C2=O.

What is the InChIKey of (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is SVAKKIHPYUILOM-WUFINQPMSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-39-25-17-23-24(18-26(25)40-2)29(35)33-12-11-19-5-3-4-6-22(19)28(33)27(23)30(36)32-15-13-31(14-16-32)20-7-9-21(10-8-20)34(37)38/h3-10,17-18,27-28H,11-16H2,1-2H3/t27-,28+/m0/s1.

What are the key properties of (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

(13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 542.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 92853947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).