5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate

C41H41Cl2N3O7S — CID 118117212

About 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate

5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate (PubChem CID 118117212) has the molecular formula C41H41Cl2N3O7S and a molecular weight of 790.77 g/mol. Its IUPAC name is 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate
• PubChem CID: 118117212
• Molecular Formula: C41H41Cl2N3O7S
• Molecular Weight: 790.77 g/mol
• Exact Mass: 789.20
• IUPAC Name: 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CNC(C(=O)OC3CCN(Cc4ccccc4)CC3)c3ccccc3)sc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C41H41Cl2N3O7S/c1-51-36-14-13-28(19-37(36)52-2)31(21-33-34(42)24-46(50)25-35(33)43)32-20-30(54-39(32)40(47)48)22-44-38(27-11-7-4-8-12-27)41(49)53-29-15-17-45(18-16-29)23-26-9-5-3-6-10-26/h3-14,19-20,24-25,29,31,38,44H,15-18,21-23H2,1-2H3,(H-,47,48,50)/t31-,38?/m0/s1
• InChIKey: XLEXZTALXRZELV-LHSYUTFLSA-N
• XLogP: 6.37
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

The IUPAC name of 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate (CID 118117212) is 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate.

What is the SMILES notation for 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

The canonical SMILES for 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CNC(C(=O)OC3CCN(Cc4ccccc4)CC3)c3ccccc3)sc2C(=O)[O-])cc1OC.

What is the InChIKey of 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

The InChIKey is XLEXZTALXRZELV-LHSYUTFLSA-N. The full InChI is InChI=1S/C41H41Cl2N3O7S/c1-51-36-14-13-28(19-37(36)52-2)31(21-33-34(42)24-46(50)25-35(33)43)32-20-30(54-39(32)40(47)48)22-44-38(27-11-7-4-8-12-27)41(49)53-29-15-17-45(18-16-29)23-26-9-5-3-6-10-26/h3-14,19-20,24-25,29,31,38,44H,15-18,21-23H2,1-2H3,(H-,47,48,50)/t31-,38?/m0/s1.

What are the key properties of 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate?

5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate has a molecular weight of 790.77 g/mol, XLogP of 6.37, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-(1-benzylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 118117212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).