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

C38H39Cl2N3O8 — CID 90187710

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-methoxyanilino]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]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (PubChem CID 90187710) has the molecular formula C38H39Cl2N3O8 and a molecular weight of 736.65 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-methoxyanilino]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]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• PubChem CID: 90187710
• Molecular Formula: C38H39Cl2N3O8
• Molecular Weight: 736.65 g/mol
• Exact Mass: 735.21
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• SMILES: COc1ccc(N(Cc2ccc(C(=O)[O-])c([C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c3ccc(OC)c(OC)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C38H39Cl2N3O8/c1-48-27-8-6-26(7-9-27)43(38(46)51-36-22-41-14-12-24(36)13-15-41)19-23-4-10-28(37(44)45)30(16-23)29(18-31-32(39)20-42(47)21-33(31)40)25-5-11-34(49-2)35(17-25)50-3/h4-11,16-17,20-21,24,29,36H,12-15,18-19,22H2,1-3H3,(H-,44,45,47)/t29-,36-/m0/s1
• InChIKey: FCRQWBHNWWPWQU-IVUOSGLUSA-N
• XLogP: 5.52
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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]-4-methoxyanilino]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]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (CID 90187710) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-methoxyanilino]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]-4-methoxyanilino]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]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is COc1ccc(N(Cc2ccc(C(=O)[O-])c([C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c3ccc(OC)c(OC)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.

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

The InChIKey is FCRQWBHNWWPWQU-IVUOSGLUSA-N. The full InChI is InChI=1S/C38H39Cl2N3O8/c1-48-27-8-6-26(7-9-27)43(38(46)51-36-22-41-14-12-24(36)13-15-41)19-23-4-10-28(37(44)45)30(16-23)29(18-31-32(39)20-42(47)21-33(31)40)25-5-11-34(49-2)35(17-25)50-3/h4-11,16-17,20-21,24,29,36H,12-15,18-19,22H2,1-3H3,(H-,44,45,47)/t29-,36-/m0/s1.

What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-methoxyanilino]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]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate has a molecular weight of 736.65 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 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]-4-methoxyanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 90187710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).