(2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid

C24H29N3O9 — CID 67022638

About (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid

(2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid (PubChem CID 67022638) has the molecular formula C24H29N3O9 and a molecular weight of 503.51 g/mol. Its IUPAC name is (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid.

Molecular Properties

• Compound Name: (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid
• PubChem CID: 67022638
• Molecular Formula: C24H29N3O9
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.19
• IUPAC Name: (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1cc(OC)nnc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C(=O)O
• InChI: InChI=1S/C22H27N3O5.C2H2O4/c1-5-30-19-9-13-14-8-12(26)6-7-17(14)23-21(15(13)10-18(19)27-2)16-11-20(28-3)24-25-22(16)29-4;3-1(4)2(5)6/h9-12,14,17,26H,5-8H2,1-4H3;(H,3,4)(H,5,6)/t12-,14-,17-;/m1./s1
• InChIKey: GFDPTVVRRSGEBJ-YCLOEFEOSA-N
• XLogP: 1.90
• TPSA: 169.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid?

The IUPAC name of (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid (CID 67022638) is (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid.

What is the SMILES notation for (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid?

The canonical SMILES for (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid is CCOc1cc2c(cc1OC)C(c1cc(OC)nnc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C(=O)O.

What is the InChIKey of (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid?

The InChIKey is GFDPTVVRRSGEBJ-YCLOEFEOSA-N. The full InChI is InChI=1S/C22H27N3O5.C2H2O4/c1-5-30-19-9-13-14-8-12(26)6-7-17(14)23-21(15(13)10-18(19)27-2)16-11-20(28-3)24-25-22(16)29-4;3-1(4)2(5)6/h9-12,14,17,26H,5-8H2,1-4H3;(H,3,4)(H,5,6)/t12-,14-,17-;/m1./s1.

What are the key properties of (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid?

(2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid has a molecular weight of 503.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid is sourced from PubChem (CID 67022638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).