[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate

C40H41Cl2N3O7 — CID 118557806

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 118557806) has the molecular formula C40H41Cl2N3O7 and a molecular weight of 746.69 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
• PubChem CID: 118557806
• Molecular Formula: C40H41Cl2N3O7
• Molecular Weight: 746.69 g/mol
• Exact Mass: 745.23
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)cc2)cc1OC
• InChI: InChI=1S/C40H41Cl2N3O7/c1-49-34-12-11-29(19-36(34)50-2)35(20-30-32(41)22-45(48)23-33(30)42)51-38(46)28-9-7-25(8-10-28)21-43-40(16-13-26-5-3-4-6-31(26)40)39(47)52-37-24-44-17-14-27(37)15-18-44/h3-12,19,22-23,27,35,37,43H,13-18,20-21,24H2,1-2H3/t35-,37-,40?/m0/s1
• InChIKey: ZOECPRFOKIWIFW-XFDMCZFUSA-N
• XLogP: 6.35
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	6.35
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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate (CID 118557806) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)cc2)cc1OC.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

The InChIKey is ZOECPRFOKIWIFW-XFDMCZFUSA-N. The full InChI is InChI=1S/C40H41Cl2N3O7/c1-49-34-12-11-29(19-36(34)50-2)35(20-30-32(41)22-45(48)23-33(30)42)51-38(46)28-9-7-25(8-10-28)21-43-40(16-13-26-5-3-4-6-31(26)40)39(47)52-37-24-44-17-14-27(37)15-18-44/h3-12,19,22-23,27,35,37,43H,13-18,20-21,24H2,1-2H3/t35-,37-,40?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 746.69 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 118557806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).