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

C₃₆H₃₇Cl₂N₃O₇S — CID 118142770

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

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 118142770) has the molecular formula C₃₆H₃₇Cl₂N₃O₇S and a molecular weight of 726.68 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 118142770
• Molecular Formula: C₃₆H₃₇Cl₂N₃O₇S
• Molecular Weight: 726.68 g/mol
• Exact Mass: 725.17
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@H](C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C36H37Cl2N3O7S/c1-45-29-10-8-24(16-31(29)46-2)30(17-26-27(37)19-41(44)20-28(26)38)47-35(42)33-11-9-25(49-33)18-39-34(23-6-4-3-5-7-23)36(43)48-32-21-40-14-12-22(32)13-15-40/h3-11,16,19-20,22,30,32,34,39H,12-15,17-18,21H2,1-2H3/t30?,32-,34-/m0/s1
• InChIKey: OAWZSUHVKPQVIU-DQGOAIMNSA-N
• XLogP: 6.31
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 118142770) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

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

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@H](C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC.

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

The InChIKey is OAWZSUHVKPQVIU-DQGOAIMNSA-N. The full InChI is InChI=1S/C36H37Cl2N3O7S/c1-45-29-10-8-24(16-31(29)46-2)30(17-26-27(37)19-41(44)20-28(26)38)47-35(42)33-11-9-25(49-33)18-39-34(23-6-4-3-5-7-23)36(43)48-32-21-40-14-12-22(32)13-15-40/h3-11,16,19-20,22,30,32,34,39H,12-15,17-18,21H2,1-2H3/t30?,32-,34-/m0/s1.

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

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 726.68 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118142770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118142770 — identifiers, structure, computed properties (public domain)

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