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

C37H36Cl2FN3O7 — CID 90187973

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1R)-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]-3-fluoroanilino]methyl]-2-[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (PubChem CID 90187973) has the molecular formula C37H36Cl2FN3O7 and a molecular weight of 724.61 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1R)-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]-3-fluoroanilino]methyl]-2-[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• PubChem CID: 90187973
• Molecular Formula: C37H36Cl2FN3O7
• Molecular Weight: 724.61 g/mol
• Exact Mass: 723.19
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1R)-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)c3cccc(F)c3)ccc2C(=O)O)cc1OC
• InChI: InChI=1S/C37H36Cl2FN3O7/c1-48-33-9-7-24(15-34(33)49-2)28(17-30-31(38)19-42(47)20-32(30)39)29-14-22(6-8-27(29)36(44)45)18-43(26-5-3-4-25(40)16-26)37(46)50-35-21-41-12-10-23(35)11-13-41/h3-9,14-16,19-20,23,28,35H,10-13,17-18,21H2,1-2H3,(H,44,45)/t28-,35+/m1/s1
• InChIKey: QSTQQQAAPSNHOX-CVYDZTKKSA-N
• XLogP: 7.09
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.61
LogP ≤ 5	7.09
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]-3-fluoroanilino]methyl]-2-[(1R)-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]-3-fluoroanilino]methyl]-2-[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (CID 90187973) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1R)-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]-3-fluoroanilino]methyl]-2-[(1R)-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]-3-fluoroanilino]methyl]-2-[(1R)-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)c3cccc(F)c3)ccc2C(=O)O)cc1OC.

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

The InChIKey is QSTQQQAAPSNHOX-CVYDZTKKSA-N. The full InChI is InChI=1S/C37H36Cl2FN3O7/c1-48-33-9-7-24(15-34(33)49-2)28(17-30-31(38)19-42(47)20-32(30)39)29-14-22(6-8-27(29)36(44)45)18-43(26-5-3-4-25(40)16-26)37(46)50-35-21-41-12-10-23(35)11-13-41/h3-9,14-16,19-20,23,28,35H,10-13,17-18,21H2,1-2H3,(H,44,45)/t28-,35+/m1/s1.

What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1R)-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]-3-fluoroanilino]methyl]-2-[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 724.61 g/mol, XLogP of 7.09, 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]-3-fluoroanilino]methyl]-2-[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 90187973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).