[(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-5-formyloxyanilino]methyl]benzoate

C38H36Cl3N3O9 — CID 134247082

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-5-formyloxyanilino]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-5-formyloxyanilino]methyl]benzoate (PubChem CID 134247082) has the molecular formula C38H36Cl3N3O9 and a molecular weight of 785.08 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-5-formyloxyanilino]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-5-formyloxyanilino]methyl]benzoate
• PubChem CID: 134247082
• Molecular Formula: C38H36Cl3N3O9
• Molecular Weight: 785.08 g/mol
• Exact Mass: 783.15
• 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-5-formyloxyanilino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cc(OC=O)ccc3Cl)cc2)cc1OC
• InChI: InChI=1S/C38H36Cl3N3O9/c1-49-33-10-7-26(15-35(33)50-2)34(17-28-30(40)19-43(48)20-31(28)41)52-37(46)25-5-3-23(4-6-25)18-44(32-16-27(51-22-45)8-9-29(32)39)38(47)53-36-21-42-13-11-24(36)12-14-42/h3-10,15-16,19-20,22,24,34,36H,11-14,17-18,21H2,1-2H3/t34-,36-/m0/s1
• InChIKey: MYQWGBOOIBVDFX-GIWKVKTRSA-N
• XLogP: 7.21
• TPSA: 130.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.08
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-5-formyloxyanilino]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-5-formyloxyanilino]methyl]benzoate (CID 134247082) 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-5-formyloxyanilino]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-5-formyloxyanilino]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-5-formyloxyanilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cc(OC=O)ccc3Cl)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-5-formyloxyanilino]methyl]benzoate?

The InChIKey is MYQWGBOOIBVDFX-GIWKVKTRSA-N. The full InChI is InChI=1S/C38H36Cl3N3O9/c1-49-33-10-7-26(15-35(33)50-2)34(17-28-30(40)19-43(48)20-31(28)41)52-37(46)25-5-3-23(4-6-25)18-44(32-16-27(51-22-45)8-9-29(32)39)38(47)53-36-21-42-13-11-24(36)12-14-42/h3-10,15-16,19-20,22,24,34,36H,11-14,17-18,21H2,1-2H3/t34-,36-/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-5-formyloxyanilino]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-5-formyloxyanilino]methyl]benzoate has a molecular weight of 785.08 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 10 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-5-formyloxyanilino]methyl]benzoate is sourced from PubChem (CID 134247082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).