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

C40H44Cl2N4O8 — CID 160658827

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide (PubChem CID 160658827) has the molecular formula C40H44Cl2N4O8 and a molecular weight of 779.72 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide
• PubChem CID: 160658827
• Molecular Formula: C40H44Cl2N4O8
• Molecular Weight: 779.72 g/mol
• Exact Mass: 778.25
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(=O)N(C)C)c3)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C40H42Cl2N4O7.H2O/c1-44(2)38(47)29-6-5-7-30(18-29)46(40(49)53-37-24-45-16-14-26(37)15-17-45)23-25-8-10-27(11-9-25)39(48)52-35(20-31-32(41)21-43-22-33(31)42)28-12-13-34(50-3)36(19-28)51-4;/h5-13,18-19,21-22,26,35,37H,14-17,20,23-24H2,1-4H3;1H2/t35-,37-;/m0./s1
• InChIKey: HIBXXTYEBWFWOW-YHOGBWIGSA-N
• XLogP: 6.73
• TPSA: 141.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide (CID 160658827) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide.

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

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(=O)N(C)C)c3)cc2)cc1OC.[OH-].

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

The InChIKey is HIBXXTYEBWFWOW-YHOGBWIGSA-N. The full InChI is InChI=1S/C40H42Cl2N4O7.H2O/c1-44(2)38(47)29-6-5-7-30(18-29)46(40(49)53-37-24-45-16-14-26(37)15-17-45)23-25-8-10-27(11-9-25)39(48)52-35(20-31-32(41)21-43-22-33(31)42)28-12-13-34(50-3)36(19-28)51-4;/h5-13,18-19,21-22,26,35,37H,14-17,20,23-24H2,1-4H3;1H2/t35-,37-;/m0./s1.

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide has a molecular weight of 779.72 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide is sourced from PubChem (CID 160658827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).