6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate

C36H36Cl2N4O7 — CID 118117050

About 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate

6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate (PubChem CID 118117050) has the molecular formula C36H36Cl2N4O7 and a molecular weight of 707.61 g/mol. Its IUPAC name is 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate
• PubChem CID: 118117050
• Molecular Formula: C36H36Cl2N4O7
• Molecular Weight: 707.61 g/mol
• Exact Mass: 706.20
• IUPAC Name: 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2nc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)ccc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C36H36Cl2N4O7/c1-47-31-11-8-23(16-32(31)48-2)27(17-28-29(37)19-41(46)20-30(28)38)34-26(35(43)44)10-9-24(39-34)18-42(25-6-4-3-5-7-25)36(45)49-33-21-40-14-12-22(33)13-15-40/h3-11,16,19-20,22,27,33H,12-15,17-18,21H2,1-2H3,(H-,43,44,46)/t27-,33-/m0/s1
• InChIKey: VISQXNSUSZFWSD-CMVGPNDKSA-N
• XLogP: 4.91
• TPSA: 128.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate?

The IUPAC name of 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate (CID 118117050) is 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate.

What is the SMILES notation for 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate?

The canonical SMILES for 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2nc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)ccc2C(=O)[O-])cc1OC.

What is the InChIKey of 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate?

The InChIKey is VISQXNSUSZFWSD-CMVGPNDKSA-N. The full InChI is InChI=1S/C36H36Cl2N4O7/c1-47-31-11-8-23(16-32(31)48-2)27(17-28-29(37)19-41(46)20-30(28)38)34-26(35(43)44)10-9-24(39-34)18-42(25-6-4-3-5-7-25)36(45)49-33-21-40-14-12-22(33)13-15-40/h3-11,16,19-20,22,27,33H,12-15,17-18,21H2,1-2H3,(H-,43,44,46)/t27-,33-/m0/s1.

What are the key properties of 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate?

6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate has a molecular weight of 707.61 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 118117050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).