5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid

C₃₈H₄₁Cl₂N₃O₇S — CID 118117074

About 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid (PubChem CID 118117074) has the molecular formula C₃₈H₄₁Cl₂N₃O₇S and a molecular weight of 754.73 g/mol. Its IUPAC name is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid
• PubChem CID: 118117074
• Molecular Formula: C₃₈H₄₁Cl₂N₃O₇S
• Molecular Weight: 754.73 g/mol
• Exact Mass: 753.20
• IUPAC Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid
• SMILES: CCN(Cc1cc([C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c(C(=O)O)s1)C(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
• InChI: InChI=1S/C38H41Cl2N3O7S/c1-4-42(35(24-8-6-5-7-9-24)38(46)50-34-22-41-14-12-23(34)13-15-41)19-26-17-28(36(51-26)37(44)45)27(18-29-30(39)20-43(47)21-31(29)40)25-10-11-32(48-2)33(16-25)49-3/h5-11,16-17,20-21,23,27,34-35H,4,12-15,18-19,22H2,1-3H3,(H,44,45)/t27-,34-,35?/m0/s1
• InChIKey: HUCIAJJPAPMMPF-FXJLJNILSA-N
• XLogP: 6.98
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.73
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid (CID 118117074) is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid is CCN(Cc1cc([C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c(C(=O)O)s1)C(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.

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

The InChIKey is HUCIAJJPAPMMPF-FXJLJNILSA-N. The full InChI is InChI=1S/C38H41Cl2N3O7S/c1-4-42(35(24-8-6-5-7-9-24)38(46)50-34-22-41-14-12-23(34)13-15-41)19-26-17-28(36(51-26)37(44)45)27(18-29-30(39)20-43(47)21-31(29)40)25-10-11-32(48-2)33(16-25)49-3/h5-11,16-17,20-21,23,27,34-35H,4,12-15,18-19,22H2,1-3H3,(H,44,45)/t27-,34-,35?/m0/s1.

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

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 754.73 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]-ethylamino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118117074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118117074 — identifiers, structure, computed properties (public domain)

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