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

C37H36Cl2FN3O7 — CID 90188528

About 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (PubChem CID 90188528) has the molecular formula C37H36Cl2FN3O7 and a molecular weight of 724.61 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate.

Molecular Properties

• Compound Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• PubChem CID: 90188528
• Molecular Formula: C37H36Cl2FN3O7
• Molecular Weight: 724.61 g/mol
• Exact Mass: 723.19
• IUPAC Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cccc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C37H36Cl2FN3O7/c1-48-32-10-9-23(15-33(32)49-2)28(17-29-30(38)19-42(47)20-31(29)39)35-24(5-3-8-27(35)36(44)45)18-43(26-7-4-6-25(40)16-26)37(46)50-34-21-41-13-11-22(34)12-14-41/h3-10,15-16,19-20,22,28,34H,11-14,17-18,21H2,1-2H3,(H-,44,45,47)/t28-,34-/m0/s1
• InChIKey: KUPKUUTUKHIFQR-GVYVVWIYSA-N
• XLogP: 5.65
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate?

The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (CID 90188528) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate.

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

The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cccc2C(=O)[O-])cc1OC.

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

The InChIKey is KUPKUUTUKHIFQR-GVYVVWIYSA-N. The full InChI is InChI=1S/C37H36Cl2FN3O7/c1-48-32-10-9-23(15-33(32)49-2)28(17-29-30(38)19-42(47)20-31(29)39)35-24(5-3-8-27(35)36(44)45)18-43(26-7-4-6-25(40)16-26)37(46)50-34-21-41-13-11-22(34)12-14-41/h3-10,15-16,19-20,22,28,34H,11-14,17-18,21H2,1-2H3,(H-,44,45,47)/t28-,34-/m0/s1.

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

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate has a molecular weight of 724.61 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 90188528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).