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

C44H46N6O8 — CID 67022395

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

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate (PubChem CID 67022395) has the molecular formula C44H46N6O8 and a molecular weight of 786.89 g/mol. Its IUPAC name is bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-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-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
• PubChem CID: 67022395
• Molecular Formula: C44H46N6O8
• Molecular Weight: 786.89 g/mol
• Exact Mass: 786.34
• IUPAC Name: bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
• SMILES: CCOc1cc2c(cc1OC)C(c1cncnc1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5cncnc5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21
• InChI: InChI=1S/C44H46N6O8/c1-5-55-39-15-29-31-13-27(7-9-35(31)49-43(25-19-45-23-46-20-25)33(29)17-37(39)53-3)57-41(51)11-12-42(52)58-28-8-10-36-32(14-28)30-16-40(56-6-2)38(54-4)18-34(30)44(50-36)26-21-47-24-48-22-26/h11-12,15-24,27-28,31-32,35-36H,5-10,13-14H2,1-4H3/b12-11+/t27-,28-,31-,32-,35-,36-/m1/s1
• InChIKey: PBANTGVSAAEWOK-ASKDDWRZSA-N
• XLogP: 6.14
• TPSA: 165.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-pyrimidin-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-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate (CID 67022395) is bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-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-pyrimidin-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-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate is CCOc1cc2c(cc1OC)C(c1cncnc1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5cncnc5)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-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate?

The InChIKey is PBANTGVSAAEWOK-ASKDDWRZSA-N. The full InChI is InChI=1S/C44H46N6O8/c1-5-55-39-15-29-31-13-27(7-9-35(31)49-43(25-19-45-23-46-20-25)33(29)17-37(39)53-3)57-41(51)11-12-42(52)58-28-8-10-36-32(14-28)30-16-40(56-6-2)38(54-4)18-34(30)44(50-36)26-21-47-24-48-22-26/h11-12,15-24,27-28,31-32,35-36H,5-10,13-14H2,1-4H3/b12-11+/t27-,28-,31-,32-,35-,36-/m1/s1.

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

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate has a molecular weight of 786.89 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67022395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).