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

C38H38Cl2FN3O7 — CID 90188475

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

(3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate (PubChem CID 90188475) has the molecular formula C38H38Cl2FN3O7 and a molecular weight of 738.64 g/mol. Its IUPAC name is (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate.

Molecular Properties

• Compound Name: (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate
• PubChem CID: 90188475
• Molecular Formula: C38H38Cl2FN3O7
• Molecular Weight: 738.64 g/mol
• Exact Mass: 737.21
• IUPAC Name: (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate
• SMILES: COc1ccc([C@@H](Cc2c(Cl)c[n+](O)cc2Cl)C(C(=O)[O-])c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC
• InChI: InChI=1S/C38H38Cl2FN3O7/c1-49-33-12-11-26(17-34(33)50-2)27(18-28-29(39)20-43(48)21-30(28)40)36(37(45)46)25-9-7-23(8-10-25)19-44(32-6-4-3-5-31(32)41)38(47)51-35-22-42-15-13-24(35)14-16-42/h3-12,17,20-21,24,27,35-36H,13-16,18-19,22H2,1-2H3,(H-,45,46,48)/t27-,35+,36?/m1/s1
• InChIKey: PGHLKNHWMSNPQP-HKVYXKPSSA-N
• XLogP: 5.77
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.64
LogP ≤ 5	5.77
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 (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate?

The IUPAC name of (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate (CID 90188475) is (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate.

What is the SMILES notation for (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate?

The canonical SMILES for (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate is COc1ccc([C@@H](Cc2c(Cl)c[n+](O)cc2Cl)C(C(=O)[O-])c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC.

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

The InChIKey is PGHLKNHWMSNPQP-HKVYXKPSSA-N. The full InChI is InChI=1S/C38H38Cl2FN3O7/c1-49-33-12-11-26(17-34(33)50-2)27(18-28-29(39)20-43(48)21-30(28)40)36(37(45)46)25-9-7-23(8-10-25)19-44(32-6-4-3-5-31(32)41)38(47)51-35-22-42-15-13-24(35)14-16-42/h3-12,17,20-21,24,27,35-36H,13-16,18-19,22H2,1-2H3,(H-,45,46,48)/t27-,35+,36?/m1/s1.

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

(3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate has a molecular weight of 738.64 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]phenyl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 90188475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).