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

C37H36BrCl2FN3O7+ — CID 90187949

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

5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (PubChem CID 90187949) has the molecular formula C37H36BrCl2FN3O7+ and a molecular weight of 804.52 g/mol. Its IUPAC name is 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• PubChem CID: 90187949
• Molecular Formula: C37H36BrCl2FN3O7+
• Molecular Weight: 804.52 g/mol
• Exact Mass: 802.11
• IUPAC Name: 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-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)c2c(Br)cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2C(=O)O)cc1OC
• InChI: InChI=1S/C37H35BrCl2FN3O7/c1-49-32-8-7-23(15-33(32)50-2)24(16-25-28(39)18-43(48)19-29(25)40)35-26(36(45)46)13-21(14-27(35)38)17-44(31-6-4-3-5-30(31)41)37(47)51-34-20-42-11-9-22(34)10-12-42/h3-8,13-15,18-19,22,24,34H,9-12,16-17,20H2,1-2H3,(H-,45,46,48)/p+1/t24-,34-/m0/s1
• InChIKey: LCJYYRCZQXCPFH-WOPWWUTRSA-O
• XLogP: 7.75
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.52
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (CID 90187949) is 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-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 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The canonical SMILES for 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-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)c2c(Br)cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2C(=O)O)cc1OC.

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

The InChIKey is LCJYYRCZQXCPFH-WOPWWUTRSA-O. The full InChI is InChI=1S/C37H35BrCl2FN3O7/c1-49-32-8-7-23(15-33(32)50-2)24(16-25-28(39)18-43(48)19-29(25)40)35-26(36(45)46)13-21(14-27(35)38)17-44(31-6-4-3-5-30(31)41)37(47)51-34-20-42-11-9-22(34)10-12-42/h3-8,13-15,18-19,22,24,34H,9-12,16-17,20H2,1-2H3,(H-,45,46,48)/p+1/t24-,34-/m0/s1.

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

5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 804.52 g/mol, XLogP of 7.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-bromo-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 90187949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).