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

C37H36Cl2FN3O7 — CID 90187780

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

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid (PubChem CID 90187780) 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]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid
• PubChem CID: 90187780
• 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]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)ccc(C(=O)O)c2F)cc1OC
• InChI: InChI=1S/C37H36Cl2FN3O7/c1-48-31-11-9-23(16-32(31)49-2)27(17-28-29(38)19-42(47)20-30(28)39)34-24(8-10-26(35(34)40)36(44)45)18-43(25-6-4-3-5-7-25)37(46)50-33-21-41-14-12-22(33)13-15-41/h3-11,16,19-20,22,27,33H,12-15,17-18,21H2,1-2H3,(H,44,45)/t27-,33-/m0/s1
• InChIKey: HLVDKHZWHQRUSM-CMVGPNDKSA-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]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid (CID 90187780) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)ccc(C(=O)O)c2F)cc1OC.

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

The InChIKey is HLVDKHZWHQRUSM-CMVGPNDKSA-N. The full InChI is InChI=1S/C37H36Cl2FN3O7/c1-48-31-11-9-23(16-32(31)49-2)27(17-28-29(38)19-42(47)20-30(28)39)34-24(8-10-26(35(34)40)36(44)45)18-43(25-6-4-3-5-7-25)37(46)50-33-21-41-14-12-22(33)13-15-41/h3-11,16,19-20,22,27,33H,12-15,17-18,21H2,1-2H3,(H,44,45)/t27-,33-/m0/s1.

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

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic 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]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 90187780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).