[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate

C38H37Cl2F2N3O8 — CID 75203086

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate (PubChem CID 75203086) has the molecular formula C38H37Cl2F2N3O8 and a molecular weight of 775.65 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate
• PubChem CID: 75203086
• Molecular Formula: C38H37Cl2F2N3O8
• Molecular Weight: 775.65 g/mol
• Exact Mass: 774.21
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate
• SMILES: [2H]C([2H])([2H])Oc1cc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3OC)cc2)ccc1OC(F)F
• InChI: InChI=1S/C38H37Cl2F2N3O8/c1-49-31-6-4-3-5-30(31)45(38(47)53-35-22-43-15-13-24(35)14-16-43)19-23-7-9-25(10-8-23)36(46)51-33(18-27-28(39)20-44(48)21-29(27)40)26-11-12-32(52-37(41)42)34(17-26)50-2/h3-12,17,20-21,24,33,35,37H,13-16,18-19,22H2,1-2H3/t33?,35-/m0/s1/i2D3
• InChIKey: KSGSGBMPNXLGBF-NIRXJKQSSA-N
• XLogP: 7.62
• TPSA: 113.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.65
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate?

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate (CID 75203086) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate.

What is the SMILES notation for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate?

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate is [2H]C([2H])([2H])Oc1cc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3OC)cc2)ccc1OC(F)F.

What is the InChIKey of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate?

The InChIKey is KSGSGBMPNXLGBF-NIRXJKQSSA-N. The full InChI is InChI=1S/C38H37Cl2F2N3O8/c1-49-31-6-4-3-5-30(31)45(38(47)53-35-22-43-15-13-24(35)14-16-43)19-23-7-9-25(10-8-23)36(46)51-33(18-27-28(39)20-44(48)21-29(27)40)26-11-12-32(52-37(41)42)34(17-26)50-2/h3-12,17,20-21,24,33,35,37H,13-16,18-19,22H2,1-2H3/t33?,35-/m0/s1/i2D3.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate?

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate has a molecular weight of 775.65 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-(trideuteriomethoxy)phenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-methoxyanilino]methyl]benzoate is sourced from PubChem (CID 75203086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).