[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide

C34H36Cl2N4O7S — CID 158844735

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide (PubChem CID 158844735) has the molecular formula C34H36Cl2N4O7S and a molecular weight of 715.66 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide
• PubChem CID: 158844735
• Molecular Formula: C34H36Cl2N4O7S
• Molecular Weight: 715.66 g/mol
• Exact Mass: 714.17
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3nccs3)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C34H34Cl2N4O6S.H2O/c1-43-28-8-7-24(15-30(28)44-2)29(16-25-26(35)17-37-18-27(25)36)45-32(41)23-5-3-21(4-6-23)19-40(33-38-11-14-47-33)34(42)46-31-20-39-12-9-22(31)10-13-39;/h3-8,11,14-15,17-18,22,29,31H,9-10,12-13,16,19-20H2,1-2H3;1H2/t29-,31-;/m0./s1
• InChIKey: PJZCAUFJIBGMOR-KHSHBJPTSA-N
• XLogP: 6.48
• TPSA: 134.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide (CID 158844735) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3nccs3)cc2)cc1OC.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide?

The InChIKey is PJZCAUFJIBGMOR-KHSHBJPTSA-N. The full InChI is InChI=1S/C34H34Cl2N4O6S.H2O/c1-43-28-8-7-24(15-30(28)44-2)29(16-25-26(35)17-37-18-27(25)36)45-32(41)23-5-3-21(4-6-23)19-40(33-38-11-14-47-33)34(42)46-31-20-39-12-9-22(31)10-13-39;/h3-8,11,14-15,17-18,22,29,31H,9-10,12-13,16,19-20H2,1-2H3;1H2/t29-,31-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide has a molecular weight of 715.66 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide is sourced from PubChem (CID 158844735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).