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

C38H40Cl2N4O9S — CID 90188074

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

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate (PubChem CID 90188074) has the molecular formula C38H40Cl2N4O9S and a molecular weight of 799.73 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate
• PubChem CID: 90188074
• Molecular Formula: C38H40Cl2N4O9S
• Molecular Weight: 799.73 g/mol
• Exact Mass: 798.19
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(NS(C)(=O)=O)c3)c2)cc1OC
• InChI: InChI=1S/C38H40Cl2N4O9S/c1-50-33-11-10-26(17-35(33)51-2)34(19-30-31(39)21-43(47)22-32(30)40)52-37(45)27-7-4-6-24(16-27)20-44(29-9-5-8-28(18-29)41-54(3,48)49)38(46)53-36-23-42-14-12-25(36)13-15-42/h4-11,16-18,21-22,25,34,36,41H,12-15,19-20,23H2,1-3H3/t34-,36-/m0/s1
• InChIKey: XVYZYWBOYZSRRY-GIWKVKTRSA-N
• XLogP: 6.39
• TPSA: 150.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate (CID 90188074) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate.

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

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(NS(C)(=O)=O)c3)c2)cc1OC.

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

The InChIKey is XVYZYWBOYZSRRY-GIWKVKTRSA-N. The full InChI is InChI=1S/C38H40Cl2N4O9S/c1-50-33-11-10-26(17-35(33)51-2)34(19-30-31(39)21-43(47)22-32(30)40)52-37(45)27-7-4-6-24(16-27)20-44(29-9-5-8-28(18-29)41-54(3,48)49)38(46)53-36-23-42-14-12-25(36)13-15-42/h4-11,16-18,21-22,25,34,36,41H,12-15,19-20,23H2,1-3H3/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] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate has a molecular weight of 799.73 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 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] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate is sourced from PubChem (CID 90188074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).