[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate

C39H40Cl2FN3O7 — CID 134280106

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate (PubChem CID 134280106) has the molecular formula C39H40Cl2FN3O7 and a molecular weight of 752.67 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate
• PubChem CID: 134280106
• Molecular Formula: C39H40Cl2FN3O7
• Molecular Weight: 752.67 g/mol
• Exact Mass: 751.22
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CCNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC
• InChI: InChI=1S/C39H40Cl2FN3O7/c1-49-33-12-11-27(19-35(33)50-2)34(20-29-30(40)21-45(48)22-31(29)41)51-38(46)26-9-7-24(8-10-26)13-16-43-37(28-5-3-4-6-32(28)42)39(47)52-36-23-44-17-14-25(36)15-18-44/h3-12,19,21-22,25,34,36-37,43H,13-18,20,23H2,1-2H3/t34?,36-,37?/m0/s1
• InChIKey: SPUFHFHNPDQUHQ-CLGCMMGISA-N
• XLogP: 6.43
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.67
LogP ≤ 5	6.43
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 [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate (CID 134280106) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate.

What is the SMILES notation for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CCNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC.

What is the InChIKey of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

The InChIKey is SPUFHFHNPDQUHQ-CLGCMMGISA-N. The full InChI is InChI=1S/C39H40Cl2FN3O7/c1-49-33-12-11-27(19-35(33)50-2)34(20-29-30(40)21-45(48)22-31(29)41)51-38(46)26-9-7-24(8-10-26)13-16-43-37(28-5-3-4-6-32(28)42)39(47)52-36-23-44-17-14-25(36)15-18-44/h3-12,19,21-22,25,34,36-37,43H,13-18,20,23H2,1-2H3/t34?,36-,37?/m0/s1.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate?

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate has a molecular weight of 752.67 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate is sourced from PubChem (CID 134280106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).