[(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-chloro-3-hydroxyanilino]methyl]benzoate

C37H36Cl3N3O8 — CID 75202564

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-chloro-3-hydroxyanilino]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-chloro-3-hydroxyanilino]methyl]benzoate (PubChem CID 75202564) has the molecular formula C37H36Cl3N3O8 and a molecular weight of 757.07 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-chloro-3-hydroxyanilino]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-chloro-3-hydroxyanilino]methyl]benzoate
• PubChem CID: 75202564
• Molecular Formula: C37H36Cl3N3O8
• Molecular Weight: 757.07 g/mol
• Exact Mass: 755.16
• 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-chloro-3-hydroxyanilino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3Cl)cc2)cc1OC
• InChI: InChI=1S/C37H36Cl3N3O8/c1-48-31-11-10-25(16-33(31)49-2)32(17-26-27(38)19-42(47)20-28(26)39)50-36(45)24-8-6-22(7-9-24)18-43(29-4-3-5-30(44)35(29)40)37(46)51-34-21-41-14-12-23(34)13-15-41/h3-11,16,19-20,23,32,34,44H,12-15,17-18,21H2,1-2H3/t32-,34-/m0/s1
• InChIKey: ZAIYSWDVXWMECV-TWJUONSBSA-N
• XLogP: 7.38
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.07
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
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-chloro-3-hydroxyanilino]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-chloro-3-hydroxyanilino]methyl]benzoate (CID 75202564) 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-chloro-3-hydroxyanilino]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-chloro-3-hydroxyanilino]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-chloro-3-hydroxyanilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3Cl)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-chloro-3-hydroxyanilino]methyl]benzoate?

The InChIKey is ZAIYSWDVXWMECV-TWJUONSBSA-N. The full InChI is InChI=1S/C37H36Cl3N3O8/c1-48-31-11-10-25(16-33(31)49-2)32(17-26-27(38)19-42(47)20-28(26)39)50-36(45)24-8-6-22(7-9-24)18-43(29-4-3-5-30(44)35(29)40)37(46)51-34-21-41-14-12-23(34)13-15-41/h3-11,16,19-20,23,32,34,44H,12-15,17-18,21H2,1-2H3/t32-,34-/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-chloro-3-hydroxyanilino]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-chloro-3-hydroxyanilino]methyl]benzoate has a molecular weight of 757.07 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 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-chloro-3-hydroxyanilino]methyl]benzoate is sourced from PubChem (CID 75202564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).