(13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C27H25N3O7 — CID 92660683

About (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92660683) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92660683
• Molecular Formula: C27H25N3O7
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12
• InChI: InChI=1S/C27H25N3O7/c1-35-21-9-8-16(30(33)34)12-20(21)28-26(31)24-18-13-22(36-2)23(37-3)14-19(18)27(32)29-11-10-15-6-4-5-7-17(15)25(24)29/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: XRKMXOLPCYFBDE-RPBOFIJWSA-N
• XLogP: 4.10
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92660683) is (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12.

What is the InChIKey of (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is XRKMXOLPCYFBDE-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-35-21-9-8-16(30(33)34)12-20(21)28-26(31)24-18-13-22(36-2)23(37-3)14-19(18)27(32)29-11-10-15-6-4-5-7-17(15)25(24)29/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,28,31)/t24-,25+/m1/s1.

What are the key properties of (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92660683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).