[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate

C38H41Cl2N3O7S — CID 138469844

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate (PubChem CID 138469844) has the molecular formula C38H41Cl2N3O7S and a molecular weight of 754.73 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]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-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 138469844
• Molecular Formula: C38H41Cl2N3O7S
• Molecular Weight: 754.73 g/mol
• Exact Mass: 753.20
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC3(C(=O)OCC4CCN(C)CC4)CCc4ccccc43)s2)cc1OC
• InChI: InChI=1S/C38H41Cl2N3O7S/c1-42-16-13-24(14-17-42)23-49-37(45)38(15-12-25-6-4-5-7-29(25)38)41-20-27-9-11-35(51-27)36(44)50-33(19-28-30(39)21-43(46)22-31(28)40)26-8-10-32(47-2)34(18-26)48-3/h4-11,18,21-22,24,33,41H,12-17,19-20,23H2,1-3H3
• InChIKey: WVUXXAHFJDLWHZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.73
LogP ≤ 5	6.66
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-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]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-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate (CID 138469844) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]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-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]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-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC3(C(=O)OCC4CCN(C)CC4)CCc4ccccc43)s2)cc1OC.

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

The InChIKey is WVUXXAHFJDLWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N3O7S/c1-42-16-13-24(14-17-42)23-49-37(45)38(15-12-25-6-4-5-7-29(25)38)41-20-27-9-11-35(51-27)36(44)50-33(19-28-30(39)21-43(46)22-31(28)40)26-8-10-32(47-2)34(18-26)48-3/h4-11,18,21-22,24,33,41H,12-17,19-20,23H2,1-3H3.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate?

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 754.73 g/mol, XLogP of 6.66, 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-[[[1-[(1-methylpiperidin-4-yl)methoxycarbonyl]-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 138469844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).