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

C37H38Cl2N3O8+ — CID 90188525

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

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (PubChem CID 90188525) has the molecular formula C37H38Cl2N3O8+ and a molecular weight of 723.63 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-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-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• PubChem CID: 90188525
• Molecular Formula: C37H38Cl2N3O8+
• Molecular Weight: 723.63 g/mol
• Exact Mass: 722.20
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-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(O)c3)ccc2C(=O)O)cc1OC
• InChI: InChI=1S/C37H37Cl2N3O8/c1-48-33-9-7-24(15-34(33)49-2)28(17-30-31(38)19-41(47)20-32(30)39)29-14-22(6-8-27(29)36(44)45)18-42(25-4-3-5-26(43)16-25)37(46)50-35-21-40-12-10-23(35)11-13-40/h3-9,14-16,19-20,23,28,35H,10-13,17-18,21H2,1-2H3,(H2-,43,44,45,47)/p+1/t28-,35-/m0/s1
• InChIKey: VMKUWEVIXXKHGK-WJVKJDHCSA-O
• XLogP: 6.55
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-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-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (CID 90188525) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-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-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-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-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-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(O)c3)ccc2C(=O)O)cc1OC.

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

The InChIKey is VMKUWEVIXXKHGK-WJVKJDHCSA-O. The full InChI is InChI=1S/C37H37Cl2N3O8/c1-48-33-9-7-24(15-34(33)49-2)28(17-30-31(38)19-41(47)20-32(30)39)29-14-22(6-8-27(29)36(44)45)18-42(25-4-3-5-26(43)16-25)37(46)50-35-21-40-12-10-23(35)11-13-40/h3-9,14-16,19-20,23,28,35H,10-13,17-18,21H2,1-2H3,(H2-,43,44,45,47)/p+1/t28-,35-/m0/s1.

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

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 723.63 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-hydroxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 90188525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).