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

C37H37Cl2N3O8 — CID 90188250

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

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (PubChem CID 90188250) has the molecular formula C37H37Cl2N3O8 and a molecular weight of 722.62 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• PubChem CID: 90188250
• Molecular Formula: C37H37Cl2N3O8
• Molecular Weight: 722.62 g/mol
• Exact Mass: 721.20
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]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)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3O)ccc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C37H37Cl2N3O8/c1-48-33-10-8-24(16-34(33)49-2)26(17-28-29(38)19-41(47)20-30(28)39)27-15-22(7-9-25(27)36(44)45)18-42(31-5-3-4-6-32(31)43)37(46)50-35-21-40-13-11-23(35)12-14-40/h3-10,15-16,19-20,23,26,35H,11-14,17-18,21H2,1-2H3,(H2-,43,44,45,47)/t26-,35-/m0/s1
• InChIKey: MFIQBELWNGPHCA-CYFIQEHSSA-N
• XLogP: 5.22
• TPSA: 135.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (CID 90188250) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate?

The canonical SMILES for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]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)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3O)ccc2C(=O)[O-])cc1OC.

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

The InChIKey is MFIQBELWNGPHCA-CYFIQEHSSA-N. The full InChI is InChI=1S/C37H37Cl2N3O8/c1-48-33-10-8-24(16-34(33)49-2)26(17-28-29(38)19-41(47)20-30(28)39)27-15-22(7-9-25(27)36(44)45)18-42(31-5-3-4-6-32(31)43)37(46)50-35-21-40-13-11-23(35)12-14-40/h3-10,15-16,19-20,23,26,35H,11-14,17-18,21H2,1-2H3,(H2-,43,44,45,47)/t26-,35-/m0/s1.

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

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate has a molecular weight of 722.62 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 90188250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).