[(1R)-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]-4-methoxyanilino]methyl]benzoate

C38H39Cl2N3O8 — CID 134247044

About [(1R)-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]-4-methoxyanilino]methyl]benzoate

[(1R)-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]-4-methoxyanilino]methyl]benzoate (PubChem CID 134247044) has the molecular formula C38H39Cl2N3O8 and a molecular weight of 736.65 g/mol. Its IUPAC name is [(1R)-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]-4-methoxyanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1R)-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]-4-methoxyanilino]methyl]benzoate
• PubChem CID: 134247044
• Molecular Formula: C38H39Cl2N3O8
• Molecular Weight: 736.65 g/mol
• Exact Mass: 735.21
• IUPAC Name: [(1R)-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]-4-methoxyanilino]methyl]benzoate
• SMILES: COc1ccc(N(Cc2ccc(C(=O)O[C@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)cc2)C(=O)O[C@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C38H39Cl2N3O8/c1-47-29-11-9-28(10-12-29)43(38(45)51-36-23-41-16-14-25(36)15-17-41)20-24-4-6-26(7-5-24)37(44)50-34(19-30-31(39)21-42(46)22-32(30)40)27-8-13-33(48-2)35(18-27)49-3/h4-13,18,21-22,25,34,36H,14-17,19-20,23H2,1-3H3/t34-,36+/m1/s1
• InChIKey: QBWVKSWUULGSGJ-VHFKIGOXSA-N
• XLogP: 7.03
• TPSA: 113.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.65
LogP ≤ 5	7.03
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 [(1R)-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]-4-methoxyanilino]methyl]benzoate?

The IUPAC name of [(1R)-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]-4-methoxyanilino]methyl]benzoate (CID 134247044) is [(1R)-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]-4-methoxyanilino]methyl]benzoate.

What is the SMILES notation for [(1R)-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]-4-methoxyanilino]methyl]benzoate?

The canonical SMILES for [(1R)-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]-4-methoxyanilino]methyl]benzoate is COc1ccc(N(Cc2ccc(C(=O)O[C@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)cc2)C(=O)O[C@H]2CN3CCC2CC3)cc1.

What is the InChIKey of [(1R)-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]-4-methoxyanilino]methyl]benzoate?

The InChIKey is QBWVKSWUULGSGJ-VHFKIGOXSA-N. The full InChI is InChI=1S/C38H39Cl2N3O8/c1-47-29-11-9-28(10-12-29)43(38(45)51-36-23-41-16-14-25(36)15-17-41)20-24-4-6-26(7-5-24)37(44)50-34(19-30-31(39)21-42(46)22-32(30)40)27-8-13-33(48-2)35(18-27)49-3/h4-13,18,21-22,25,34,36H,14-17,19-20,23H2,1-3H3/t34-,36+/m1/s1.

What are the key properties of [(1R)-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]-4-methoxyanilino]methyl]benzoate?

[(1R)-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]-4-methoxyanilino]methyl]benzoate has a molecular weight of 736.65 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-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]-4-methoxyanilino]methyl]benzoate is sourced from PubChem (CID 134247044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).