(13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C29H29N3O6 — CID 92656486

About (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92656486) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92656486
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C29H29N3O6/c1-4-37-24-15-18-13-14-31-27(21(18)16-25(24)38-5-2)26(19-9-6-7-10-20(19)29(31)34)28(33)30-22-11-8-12-23(17(22)3)32(35)36/h6-12,15-16,26-27H,4-5,13-14H2,1-3H3,(H,30,33)/t26-,27+/m0/s1
• InChIKey: YNCBMUPEVCQXKI-RRPNLBNLSA-N
• XLogP: 5.18
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92656486) is (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3C(=O)N1CC2.

What is the InChIKey of (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is YNCBMUPEVCQXKI-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-4-37-24-15-18-13-14-31-27(21(18)16-25(24)38-5-2)26(19-9-6-7-10-20(19)29(31)34)28(33)30-22-11-8-12-23(17(22)3)32(35)36/h6-12,15-16,26-27H,4-5,13-14H2,1-3H3,(H,30,33)/t26-,27+/m0/s1.

What are the key properties of (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92656486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).