[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide

C49H53Cl2N3O10S — CID 162149957

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide (PubChem CID 162149957) has the molecular formula C49H53Cl2N3O10S and a molecular weight of 946.95 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide
• PubChem CID: 162149957
• Molecular Formula: C49H53Cl2N3O10S
• Molecular Weight: 946.95 g/mol
• Exact Mass: 945.28
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(COc3cccc([C@@H](CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C49H51Cl2N3O9S.H2O/c1-59-44-18-15-36(25-46(44)60-2)45(26-40-41(50)28-52-29-42(40)51)63-49(56)43-12-7-21-54(43)64(57,58)38-16-13-32(14-17-38)31-61-37-11-6-10-35(24-37)39(33-8-4-3-5-9-33)27-48(55)62-47-30-53-22-19-34(47)20-23-53;/h3-6,8-11,13-18,24-25,28-29,34,39,43,45,47H,7,12,19-23,26-27,30-31H2,1-2H3;1H2/t39-,43-,45-,47-;/m0./s1
• InChIKey: OVRBZQAHWJRNJF-OXHPHXCMSA-N
• XLogP: 8.07
• TPSA: 165.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.95
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide (CID 162149957) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(COc3cccc([C@@H](CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1OC.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide?

The InChIKey is OVRBZQAHWJRNJF-OXHPHXCMSA-N. The full InChI is InChI=1S/C49H51Cl2N3O9S.H2O/c1-59-44-18-15-36(25-46(44)60-2)45(26-40-41(50)28-52-29-42(40)51)63-49(56)43-12-7-21-54(43)64(57,58)38-16-13-32(14-17-38)31-61-37-11-6-10-35(24-37)39(33-8-4-3-5-9-33)27-48(55)62-47-30-53-22-19-34(47)20-23-53;/h3-6,8-11,13-18,24-25,28-29,34,39,43,45,47H,7,12,19-23,26-27,30-31H2,1-2H3;1H2/t39-,43-,45-,47-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide has a molecular weight of 946.95 g/mol, XLogP of 8.07, 17 rotatable bonds, 0 hydrogen bond donors, and 11 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] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide is sourced from PubChem (CID 162149957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).