[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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate

C₃₇H₃₉Cl₂N₃O₇S — CID 118142766

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]-1-(2-methylphenyl)-2-oxoethyl]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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 118142766) has the molecular formula C₃₇H₃₉Cl₂N₃O₇S and a molecular weight of 740.71 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]-1-(2-methylphenyl)-2-oxoethyl]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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 118142766
• Molecular Formula: C₃₇H₃₉Cl₂N₃O₇S
• Molecular Weight: 740.71 g/mol
• Exact Mass: 739.19
• 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]-1-(2-methylphenyl)-2-oxoethyl]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)c3ccccc3C)s2)cc1OC
• InChI: InChI=1S/C37H39Cl2N3O7S/c1-22-6-4-5-7-26(22)35(37(44)49-33-21-41-14-12-23(33)13-15-41)40-18-25-9-11-34(50-25)36(43)48-31(17-27-28(38)19-42(45)20-29(27)39)24-8-10-30(46-2)32(16-24)47-3/h4-11,16,19-20,23,31,33,35,40H,12-15,17-18,21H2,1-3H3/t31?,33-,35-/m0/s1
• InChIKey: NYBSMEZZYCDHQC-KMGWEWSLSA-N
• XLogP: 6.62
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.71
LogP ≤ 5	6.62
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]-1-(2-methylphenyl)-2-oxoethyl]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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate (CID 118142766) 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]-1-(2-methylphenyl)-2-oxoethyl]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]-1-(2-methylphenyl)-2-oxoethyl]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]-1-(2-methylphenyl)-2-oxoethyl]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)c3ccccc3C)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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is NYBSMEZZYCDHQC-KMGWEWSLSA-N. The full InChI is InChI=1S/C37H39Cl2N3O7S/c1-22-6-4-5-7-26(22)35(37(44)49-33-21-41-14-12-23(33)13-15-41)40-18-25-9-11-34(50-25)36(43)48-31(17-27-28(38)19-42(45)20-29(27)39)24-8-10-30(46-2)32(16-24)47-3/h4-11,16,19-20,23,31,33,35,40H,12-15,17-18,21H2,1-3H3/t31?,33-,35-/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]-1-(2-methylphenyl)-2-oxoethyl]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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 740.71 g/mol, XLogP of 6.62, 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]-1-(2-methylphenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118142766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118142766 — identifiers, structure, computed properties (public domain)

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