4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate

C36H37Cl2N3O7S — CID 118117007

About 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate

4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate (PubChem CID 118117007) has the molecular formula C36H37Cl2N3O7S and a molecular weight of 726.68 g/mol. Its IUPAC name is 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate
• PubChem CID: 118117007
• Molecular Formula: C36H37Cl2N3O7S
• Molecular Weight: 726.68 g/mol
• Exact Mass: 725.17
• IUPAC Name: 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)csc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C36H37Cl2N3O7S/c1-46-29-9-8-23(14-30(29)47-2)25(15-26-27(37)17-41(45)18-28(26)38)32-24(20-49-34(32)35(42)43)16-39-33(22-6-4-3-5-7-22)36(44)48-31-19-40-12-10-21(31)11-13-40/h3-9,14,17-18,20-21,25,31,33,39H,10-13,15-16,19H2,1-2H3,(H-,42,43,45)/t25-,31-,33?/m0/s1
• InChIKey: FBVSTOSXVMNNLN-VSGBITGJSA-N
• XLogP: 4.80
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

The IUPAC name of 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate (CID 118117007) is 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate.

What is the SMILES notation for 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

The canonical SMILES for 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)csc2C(=O)[O-])cc1OC.

What is the InChIKey of 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

The InChIKey is FBVSTOSXVMNNLN-VSGBITGJSA-N. The full InChI is InChI=1S/C36H37Cl2N3O7S/c1-46-29-9-8-23(14-30(29)47-2)25(15-26-27(37)17-41(45)18-28(26)38)32-24(20-49-34(32)35(42)43)16-39-33(22-6-4-3-5-7-22)36(44)48-31-19-40-12-10-21(31)11-13-40/h3-9,14,17-18,20-21,25,31,33,39H,10-13,15-16,19H2,1-2H3,(H-,42,43,45)/t25-,31-,33?/m0/s1.

What are the key properties of 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate has a molecular weight of 726.68 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 118117007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).