6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid

C43H42Cl2N4O8 — CID 118114328

About 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid

6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid (PubChem CID 118114328) has the molecular formula C43H42Cl2N4O8 and a molecular weight of 813.73 g/mol. Its IUPAC name is 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid
• PubChem CID: 118114328
• Molecular Formula: C43H42Cl2N4O8
• Molecular Weight: 813.73 g/mol
• Exact Mass: 812.24
• IUPAC Name: 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2nc(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)ccc2C(=O)O)cc1OC
• InChI: InChI=1S/C43H42Cl2N4O8/c1-54-37-14-11-28(20-38(37)55-2)33(21-34-35(44)22-49(53)23-36(34)45)41-32(42(50)51)13-12-30(46-41)25-56-31-10-6-9-29(19-31)40(27-7-4-3-5-8-27)47-43(52)57-39-24-48-17-15-26(39)16-18-48/h3-14,19-20,22-23,26,33,39-40H,15-18,21,24-25H2,1-2H3,(H,47,52)(H,50,51)/t33-,39-,40-/m0/s1
• InChIKey: SMZYVGKKTMEWOK-IIYGVWAWSA-N
• XLogP: 7.60
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.73
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid (CID 118114328) is 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2nc(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)ccc2C(=O)O)cc1OC.

What is the InChIKey of 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid?

The InChIKey is SMZYVGKKTMEWOK-IIYGVWAWSA-N. The full InChI is InChI=1S/C43H42Cl2N4O8/c1-54-37-14-11-28(20-38(37)55-2)33(21-34-35(44)22-49(53)23-36(34)45)41-32(42(50)51)13-12-30(46-41)25-56-31-10-6-9-29(19-31)40(27-7-4-3-5-8-27)47-43(52)57-39-24-48-17-15-26(39)16-18-48/h3-14,19-20,22-23,26,33,39-40H,15-18,21,24-25H2,1-2H3,(H,47,52)(H,50,51)/t33-,39-,40-/m0/s1.

What are the key properties of 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid?

6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid has a molecular weight of 813.73 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118114328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).