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

C38H41Cl2N3O9S — CID 102004376

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

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid (PubChem CID 102004376) has the molecular formula C38H41Cl2N3O9S and a molecular weight of 786.73 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid
• PubChem CID: 102004376
• Molecular Formula: C38H41Cl2N3O9S
• Molecular Weight: 786.73 g/mol
• Exact Mass: 785.19
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC.O=CO
• InChI: InChI=1S/C37H39Cl2N3O7S.CH2O2/c1-37(25-7-5-4-6-8-25,36(44)49-33-22-41-15-13-23(33)14-16-41)40-19-26-10-12-34(50-26)35(43)48-31(18-27-28(38)20-42(45)21-29(27)39)24-9-11-30(46-2)32(17-24)47-3;2-1-3/h4-12,17,20-21,23,31,33,40H,13-16,18-19,22H2,1-3H3;1H,(H,2,3)/t31-,33-,37?;/m0./s1
• InChIKey: KIYGDNFHDAPWHC-KHVOTGBVSA-N
• XLogP: 6.19
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid (CID 102004376) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid.

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

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

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

The InChIKey is KIYGDNFHDAPWHC-KHVOTGBVSA-N. The full InChI is InChI=1S/C37H39Cl2N3O7S.CH2O2/c1-37(25-7-5-4-6-8-25,36(44)49-33-22-41-15-13-23(33)14-16-41)40-19-26-10-12-34(50-26)35(43)48-31(18-27-28(38)20-42(45)21-29(27)39)24-9-11-30(46-2)32(17-24)47-3;2-1-3/h4-12,17,20-21,23,31,33,40H,13-16,18-19,22H2,1-3H3;1H,(H,2,3)/t31-,33-,37?;/m0./s1.

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

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid has a molecular weight of 786.73 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid is sourced from PubChem (CID 102004376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).