[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide

C40H45Cl2N3O7 — CID 161018109

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide (PubChem CID 161018109) has the molecular formula C40H45Cl2N3O7 and a molecular weight of 750.72 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide
• PubChem CID: 161018109
• Molecular Formula: C40H45Cl2N3O7
• Molecular Weight: 750.72 g/mol
• Exact Mass: 749.26
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCC4=C3CCC=C4)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C40H43Cl2N3O6.H2O/c1-48-34-12-11-29(19-36(34)49-2)35(20-30-32(41)22-43-23-33(30)42)50-38(46)28-9-7-25(8-10-28)21-44-40(16-13-26-5-3-4-6-31(26)40)39(47)51-37-24-45-17-14-27(37)15-18-45;/h3,5,7-12,19,22-23,27,35,37,44H,4,6,13-18,20-21,24H2,1-2H3;1H2/t35-,37-,40?;/m0./s1
• InChIKey: QFWPIAFQBVZNIC-SHZNYYNCSA-N
• XLogP: 6.69
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide (CID 161018109) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCC4=C3CCC=C4)cc2)cc1OC.[OH-].

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide?

The InChIKey is QFWPIAFQBVZNIC-SHZNYYNCSA-N. The full InChI is InChI=1S/C40H43Cl2N3O6.H2O/c1-48-34-12-11-29(19-36(34)49-2)35(20-30-32(41)22-43-23-33(30)42)50-38(46)28-9-7-25(8-10-28)21-44-40(16-13-26-5-3-4-6-31(26)40)39(47)51-37-24-45-17-14-27(37)15-18-45;/h3,5,7-12,19,22-23,27,35,37,44H,4,6,13-18,20-21,24H2,1-2H3;1H2/t35-,37-,40?;/m0./s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide has a molecular weight of 750.72 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide is sourced from PubChem (CID 161018109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).