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

C37H35Cl2F2N3O7 — CID 90187956

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,3-difluoroanilino]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]-2,3-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (PubChem CID 90187956) has the molecular formula C37H35Cl2F2N3O7 and a molecular weight of 742.60 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,3-difluoroanilino]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]-2,3-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• PubChem CID: 90187956
• Molecular Formula: C37H35Cl2F2N3O7
• Molecular Weight: 742.60 g/mol
• Exact Mass: 741.18
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,3-difluoroanilino]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)c3cccc(F)c3F)ccc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C37H35Cl2F2N3O7/c1-49-32-9-7-23(15-33(32)50-2)25(16-27-28(38)18-43(48)19-29(27)39)26-14-21(6-8-24(26)36(45)46)17-44(31-5-3-4-30(40)35(31)41)37(47)51-34-20-42-12-10-22(34)11-13-42/h3-9,14-15,18-19,22,25,34H,10-13,16-17,20H2,1-2H3,(H-,45,46,48)/t25-,34-/m0/s1
• InChIKey: KKCYWBSNYQHEBD-XDCSYDRFSA-N
• XLogP: 5.79
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.60
LogP ≤ 5	5.79
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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,3-difluoroanilino]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]-2,3-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (CID 90187956) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,3-difluoroanilino]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]-2,3-difluoroanilino]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]-2,3-difluoroanilino]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)c3cccc(F)c3F)ccc2C(=O)[O-])cc1OC.

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

The InChIKey is KKCYWBSNYQHEBD-XDCSYDRFSA-N. The full InChI is InChI=1S/C37H35Cl2F2N3O7/c1-49-32-9-7-23(15-33(32)50-2)25(16-27-28(38)18-43(48)19-29(27)39)26-14-21(6-8-24(26)36(45)46)17-44(31-5-3-4-30(40)35(31)41)37(47)51-34-20-42-12-10-22(34)11-13-42/h3-9,14-15,18-19,22,25,34H,10-13,16-17,20H2,1-2H3,(H-,45,46,48)/t25-,34-/m0/s1.

What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,3-difluoroanilino]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]-2,3-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate has a molecular weight of 742.60 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 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]-2,3-difluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 90187956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).