[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C36H39Cl2N3O7S — CID 138469809

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 138469809) has the molecular formula C36H39Cl2N3O7S and a molecular weight of 728.70 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 138469809
• Molecular Formula: C36H39Cl2N3O7S
• Molecular Weight: 728.70 g/mol
• Exact Mass: 727.19
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCCCN3C)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C36H39Cl2N3O7S/c1-40-16-8-7-11-25(40)22-47-36(43)34(23-9-5-4-6-10-23)39-19-26-13-15-33(49-26)35(42)48-31(18-27-28(37)20-41(44)21-29(27)38)24-12-14-30(45-2)32(17-24)46-3/h4-6,9-10,12-15,17,20-21,25,31,34,39H,7-8,11,16,18-19,22H2,1-3H3/t25-,31?,34?/m1/s1
• InChIKey: TZYIKZPGFYGKKX-KBWXAKROSA-N
• XLogP: 6.70
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.70
LogP ≤ 5	6.70
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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 138469809) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCCCN3C)c3ccccc3)s2)cc1OC.

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

The InChIKey is TZYIKZPGFYGKKX-KBWXAKROSA-N. The full InChI is InChI=1S/C36H39Cl2N3O7S/c1-40-16-8-7-11-25(40)22-47-36(43)34(23-9-5-4-6-10-23)39-19-26-13-15-33(49-26)35(42)48-31(18-27-28(37)20-41(44)21-29(27)38)24-12-14-30(45-2)32(17-24)46-3/h4-6,9-10,12-15,17,20-21,25,31,34,39H,7-8,11,16,18-19,22H2,1-3H3/t25-,31?,34?/m1/s1.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 728.70 g/mol, XLogP of 6.70, 14 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-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 138469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).