4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid

C37H35Cl2F2N3O7 — CID 75202842

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (PubChem CID 75202842) has the molecular formula C37H35Cl2F2N3O7 and a molecular weight of 742.60 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• PubChem CID: 75202842
• Molecular Formula: C37H35Cl2F2N3O7
• Molecular Weight: 742.60 g/mol
• Exact Mass: 741.18
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3c(F)cccc3F)ccc2C(=O)O)cc1OC
• InChI: InChI=1S/C37H35Cl2F2N3O7/c1-49-32-9-7-23(15-33(32)50-2)25(16-27-28(38)18-43(48)19-29(27)39)26-14-21(6-8-24(26)36(45)46)17-44(35-30(40)4-3-5-31(35)41)37(47)51-34-20-42-12-10-22(34)11-13-42/h3-9,14-15,18-19,22,25,34H,10-13,16-17,20H2,1-2H3,(H,45,46)/t25-,34-/m0/s1
• InChIKey: HBJVOFKQIHTFML-XDCSYDRFSA-N
• XLogP: 7.23
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.60
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (CID 75202842) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid.

What is the SMILES notation for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The canonical SMILES for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3c(F)cccc3F)ccc2C(=O)O)cc1OC.

What is the InChIKey of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The InChIKey is HBJVOFKQIHTFML-XDCSYDRFSA-N. The full InChI is InChI=1S/C37H35Cl2F2N3O7/c1-49-32-9-7-23(15-33(32)50-2)25(16-27-28(38)18-43(48)19-29(27)39)26-14-21(6-8-24(26)36(45)46)17-44(35-30(40)4-3-5-31(35)41)37(47)51-34-20-42-12-10-22(34)11-13-42/h3-9,14-15,18-19,22,25,34H,10-13,16-17,20H2,1-2H3,(H,45,46)/t25-,34-/m0/s1.

What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 742.60 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 75202842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).