[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate

C40H44Cl2FN3O7 — CID 74767721

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate (PubChem CID 74767721) has the molecular formula C40H44Cl2FN3O7 and a molecular weight of 768.71 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate
• PubChem CID: 74767721
• Molecular Formula: C40H44Cl2FN3O7
• Molecular Weight: 768.71 g/mol
• Exact Mass: 767.25
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate
• SMILES: CCN1CCC(C)[C@@H](OC(=O)C(NCCc2ccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)cc2)c2ccccc2F)C1
• InChI: InChI=1S/C40H44Cl2FN3O7/c1-5-45-19-17-25(2)37(24-45)53-40(48)38(29-8-6-7-9-33(29)43)44-18-16-26-10-12-27(13-11-26)39(47)52-35(21-30-31(41)22-46(49)23-32(30)42)28-14-15-34(50-3)36(20-28)51-4/h6-15,20,22-23,25,35,37-38,44H,5,16-19,21,24H2,1-4H3/t25?,35-,37-,38?/m0/s1
• InChIKey: ZSLICHPLLSJQFA-ZVLSNPFUSA-N
• XLogP: 7.07
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.71
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate (CID 74767721) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate is CCN1CCC(C)[C@@H](OC(=O)C(NCCc2ccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)cc2)c2ccccc2F)C1.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

The InChIKey is ZSLICHPLLSJQFA-ZVLSNPFUSA-N. The full InChI is InChI=1S/C40H44Cl2FN3O7/c1-5-45-19-17-25(2)37(24-45)53-40(48)38(29-8-6-7-9-33(29)43)44-18-16-26-10-12-27(13-11-26)39(47)52-35(21-30-31(41)22-46(49)23-32(30)42)28-14-15-34(50-3)36(20-28)51-4/h6-15,20,22-23,25,35,37-38,44H,5,16-19,21,24H2,1-4H3/t25?,35-,37-,38?/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate has a molecular weight of 768.71 g/mol, XLogP of 7.07, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-[2-[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate is sourced from PubChem (CID 74767721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).