1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid

C41H41Cl2FN4O8 — CID 90188171

About 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid

1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid (PubChem CID 90188171) has the molecular formula C41H41Cl2FN4O8 and a molecular weight of 807.70 g/mol. Its IUPAC name is 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid
• PubChem CID: 90188171
• Molecular Formula: C41H41Cl2FN4O8
• Molecular Weight: 807.70 g/mol
• Exact Mass: 806.23
• IUPAC Name: 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)C2C(C(=O)O)CN2C(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)cc1OC
• InChI: InChI=1S/C41H41Cl2FN4O8/c1-54-35-11-10-26(17-36(35)55-2)28(18-29-31(42)21-46(53)22-32(29)43)38-30(40(50)51)20-48(38)39(49)27-7-5-6-24(16-27)19-47(34-9-4-3-8-33(34)44)41(52)56-37-23-45-14-12-25(37)13-15-45/h3-11,16-17,21-22,25,28,30,37-38H,12-15,18-20,23H2,1-2H3,(H,50,51)/t28-,30?,37-,38?/m0/s1
• InChIKey: JSXWSSGKKFNLPJ-UEPPNMIJSA-N
• XLogP: 6.57
• TPSA: 135.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid (CID 90188171) is 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)C2C(C(=O)O)CN2C(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)cc1OC.

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

The InChIKey is JSXWSSGKKFNLPJ-UEPPNMIJSA-N. The full InChI is InChI=1S/C41H41Cl2FN4O8/c1-54-35-11-10-26(17-36(35)55-2)28(18-29-31(42)21-46(53)22-32(29)43)38-30(40(50)51)20-48(38)39(49)27-7-5-6-24(16-27)19-47(34-9-4-3-8-33(34)44)41(52)56-37-23-45-14-12-25(37)13-15-45/h3-11,16-17,21-22,25,28,30,37-38H,12-15,18-20,23H2,1-2H3,(H,50,51)/t28-,30?,37-,38?/m0/s1.

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

1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 807.70 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 90188171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).