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

C42H43Cl2N3O9 — CID 159755365

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide (PubChem CID 159755365) has the molecular formula C42H43Cl2N3O9 and a molecular weight of 804.72 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide
• PubChem CID: 159755365
• Molecular Formula: C42H43Cl2N3O9
• Molecular Weight: 804.72 g/mol
• Exact Mass: 803.24
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2coc(COc3cccc([C@@H](CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)n2)cc1OC.[OH-]
• InChI: InChI=1S/C42H41Cl2N3O8.H2O/c1-50-36-12-11-29(18-38(36)51-2)37(19-32-33(43)21-45-22-34(32)44)55-42(49)35-24-53-40(46-35)25-52-30-10-6-9-28(17-30)31(26-7-4-3-5-8-26)20-41(48)54-39-23-47-15-13-27(39)14-16-47;/h3-12,17-18,21-22,24,27,31,37,39H,13-16,19-20,23,25H2,1-2H3;1H2/t31-,37-,39-;/m0./s1
• InChIKey: NBMFDHWJDKQUFI-QMRXSPAMSA-N
• XLogP: 7.52
• TPSA: 153.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.72
LogP ≤ 5	7.52
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] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide (CID 159755365) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide.

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

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2coc(COc3cccc([C@@H](CC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)n2)cc1OC.[OH-].

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

The InChIKey is NBMFDHWJDKQUFI-QMRXSPAMSA-N. The full InChI is InChI=1S/C42H41Cl2N3O8.H2O/c1-50-36-12-11-29(18-38(36)51-2)37(19-32-33(43)21-45-22-34(32)44)55-42(49)35-24-53-40(46-35)25-52-30-10-6-9-28(17-30)31(26-7-4-3-5-8-26)20-41(48)54-39-23-47-15-13-27(39)14-16-47;/h3-12,17-18,21-22,24,27,31,37,39H,13-16,19-20,23,25H2,1-2H3;1H2/t31-,37-,39-;/m0./s1.

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide has a molecular weight of 804.72 g/mol, XLogP of 7.52, 15 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] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide is sourced from PubChem (CID 159755365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).