bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate

C46H50N6O10 — CID 67022590

About bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate (PubChem CID 67022590) has the molecular formula C46H50N6O10 and a molecular weight of 846.94 g/mol. Its IUPAC name is bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
• PubChem CID: 67022590
• Molecular Formula: C46H50N6O10
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.36
• IUPAC Name: bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
• SMILES: CCOc1cc2c(cc1OC)C(c1cnc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5cnc(=O)n(C)c5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21
• InChI: InChI=1S/C46H50N6O10/c1-7-59-39-17-29-31-15-27(9-11-35(31)49-43(33(29)19-37(39)57-5)25-21-47-45(55)51(3)23-25)61-41(53)13-14-42(54)62-28-10-12-36-32(16-28)30-18-40(60-8-2)38(58-6)20-34(30)44(50-36)26-22-48-46(56)52(4)24-26/h13-14,17-24,27-28,31-32,35-36H,7-12,15-16H2,1-6H3/b14-13+/t27-,28-,31-,32-,35-,36-/m1/s1
• InChIKey: HSKUROFORXTAGF-JJTSTMHNSA-N
• XLogP: 4.74
• TPSA: 184.02 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate?

The IUPAC name of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate (CID 67022590) is bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate.

What is the SMILES notation for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate?

The canonical SMILES for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate is CCOc1cc2c(cc1OC)C(c1cnc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5cnc(=O)n(C)c5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21.

What is the InChIKey of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate?

The InChIKey is HSKUROFORXTAGF-JJTSTMHNSA-N. The full InChI is InChI=1S/C46H50N6O10/c1-7-59-39-17-29-31-15-27(9-11-35(31)49-43(33(29)19-37(39)57-5)25-21-47-45(55)51(3)23-25)61-41(53)13-14-42(54)62-28-10-12-36-32(16-28)30-18-40(60-8-2)38(58-6)20-34(30)44(50-36)26-22-48-46(56)52(4)24-26/h13-14,17-24,27-28,31-32,35-36H,7-12,15-16H2,1-6H3/b14-13+/t27-,28-,31-,32-,35-,36-/m1/s1.

What are the key properties of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate?

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate has a molecular weight of 846.94 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67022590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).