[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C43H43Cl2N3O7S — CID 130473171

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 130473171) has the molecular formula C43H43Cl2N3O7S and a molecular weight of 816.80 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 130473171
• Molecular Formula: C43H43Cl2N3O7S
• Molecular Weight: 816.80 g/mol
• Exact Mass: 815.22
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CC4CCC(C3)N4Cc3ccccc3)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C43H43Cl2N3O7S/c1-52-37-17-13-29(19-39(37)53-2)38(22-34-35(44)25-47(51)26-36(34)45)55-42(49)40-18-16-33(56-40)23-46-41(28-11-7-4-8-12-28)43(50)54-32-20-30-14-15-31(21-32)48(30)24-27-9-5-3-6-10-27/h3-13,16-19,25-26,30-32,38,41,46H,14-15,20-24H2,1-2H3/t30?,31?,32?,38-,41?/m0/s1
• InChIKey: VTZKHKXYYPHXLX-BIGPHNJSSA-N
• XLogP: 8.42
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.80
LogP ≤ 5	8.42
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 [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 130473171) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CC4CCC(C3)N4Cc3ccccc3)c3ccccc3)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is VTZKHKXYYPHXLX-BIGPHNJSSA-N. The full InChI is InChI=1S/C43H43Cl2N3O7S/c1-52-37-17-13-29(19-39(37)53-2)38(22-34-35(44)25-47(51)26-36(34)45)55-42(49)40-18-16-33(56-40)23-46-41(28-11-7-4-8-12-28)43(50)54-32-20-30-14-15-31(21-32)48(30)24-27-9-5-3-6-10-27/h3-13,16-19,25-26,30-32,38,41,46H,14-15,20-24H2,1-2H3/t30?,31?,32?,38-,41?/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-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 816.80 g/mol, XLogP of 8.42, 15 rotatable bonds, 1 hydrogen bond donors, and 10 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-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 130473171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).