[(1S)-2-(3,5-dichloropyridin-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 hydroxide

C39H42Cl2FN3O7 — CID 162307432

About [(1S)-2-(3,5-dichloropyridin-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 hydroxide

[(1S)-2-(3,5-dichloropyridin-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 hydroxide (PubChem CID 162307432) has the molecular formula C39H42Cl2FN3O7 and a molecular weight of 754.68 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-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 hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-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 hydroxide
• PubChem CID: 162307432
• Molecular Formula: C39H42Cl2FN3O7
• Molecular Weight: 754.68 g/mol
• Exact Mass: 753.24
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-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 hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CCNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C39H40Cl2FN3O6.H2O/c1-48-33-12-11-27(19-35(33)49-2)34(20-29-30(40)21-43-22-31(29)41)50-38(46)26-9-7-24(8-10-26)13-16-44-37(28-5-3-4-6-32(28)42)39(47)51-36-23-45-17-14-25(36)15-18-45;/h3-12,19,21-22,25,34,36-37,44H,13-18,20,23H2,1-2H3;1H2/t34-,36-,37?;/m0./s1
• InChIKey: MIBUQHCFLTYYKN-MZMRBNNZSA-N
• XLogP: 6.44
• TPSA: 130.47 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	754.68
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-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 hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-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 hydroxide (CID 162307432) is [(1S)-2-(3,5-dichloropyridin-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 hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-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 hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-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 hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CCNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-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 hydroxide?

The InChIKey is MIBUQHCFLTYYKN-MZMRBNNZSA-N. The full InChI is InChI=1S/C39H40Cl2FN3O6.H2O/c1-48-33-12-11-27(19-35(33)49-2)34(20-29-30(40)21-43-22-31(29)41)50-38(46)26-9-7-24(8-10-26)13-16-44-37(28-5-3-4-6-32(28)42)39(47)51-36-23-45-17-14-25(36)15-18-45;/h3-12,19,21-22,25,34,36-37,44H,13-18,20,23H2,1-2H3;1H2/t34-,36-,37?;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-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 hydroxide?

[(1S)-2-(3,5-dichloropyridin-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 hydroxide has a molecular weight of 754.68 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-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 hydroxide is sourced from PubChem (CID 162307432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).