[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate

C38H38Cl2FN3O8 — CID 75203712

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate (PubChem CID 75203712) has the molecular formula C38H38Cl2FN3O8 and a molecular weight of 754.64 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate
• PubChem CID: 75203712
• Molecular Formula: C38H38Cl2FN3O8
• Molecular Weight: 754.64 g/mol
• Exact Mass: 753.20
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3c(F)cccc3OC)cc2)cc1OC
• InChI: InChI=1S/C38H38Cl2FN3O8/c1-48-31-12-11-26(17-34(31)50-3)33(18-27-28(39)20-43(47)21-29(27)40)51-37(45)25-9-7-23(8-10-25)19-44(36-30(41)5-4-6-32(36)49-2)38(46)52-35-22-42-15-13-24(35)14-16-42/h4-12,17,20-21,24,33,35H,13-16,18-19,22H2,1-3H3/t33-,35-/m0/s1
• InChIKey: BJYBGJWRQGDURJ-LRHLLKFHSA-N
• XLogP: 7.17
• TPSA: 113.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.64
LogP ≤ 5	7.17
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 [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate (CID 75203712) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3c(F)cccc3OC)cc2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate?

The InChIKey is BJYBGJWRQGDURJ-LRHLLKFHSA-N. The full InChI is InChI=1S/C38H38Cl2FN3O8/c1-48-31-12-11-26(17-34(31)50-3)33(18-27-28(39)20-43(47)21-29(27)40)51-37(45)25-9-7-23(8-10-25)19-44(36-30(41)5-4-6-32(36)49-2)38(46)52-35-22-42-15-13-24(35)14-16-42/h4-12,17,20-21,24,33,35H,13-16,18-19,22H2,1-3H3/t33-,35-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate has a molecular weight of 754.64 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate is sourced from PubChem (CID 75203712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).