[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate

C38H39Cl2N3O8 — CID 74767160

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate (PubChem CID 74767160) has the molecular formula C38H39Cl2N3O8 and a molecular weight of 736.65 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate
• PubChem CID: 74767160
• Molecular Formula: C38H39Cl2N3O8
• Molecular Weight: 736.65 g/mol
• Exact Mass: 735.21
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate
• SMILES: COc1cccc(C(Nc2ccc(C(=O)OC(Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)cc2)C(=O)O[C@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C38H39Cl2N3O8/c1-47-28-6-4-5-26(17-28)36(38(45)51-35-22-42-15-13-23(35)14-16-42)41-27-10-7-24(8-11-27)37(44)50-33(19-29-30(39)20-43(46)21-31(29)40)25-9-12-32(48-2)34(18-25)49-3/h4-12,17-18,20-21,23,33,35-36,41H,13-16,19,22H2,1-3H3/t33?,35-,36?/m0/s1
• InChIKey: LQSUYSDKIVMSKV-PSCJESSXSA-N
• XLogP: 6.58
• TPSA: 122.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate?

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate (CID 74767160) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate.

What is the SMILES notation for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate?

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate is COc1cccc(C(Nc2ccc(C(=O)OC(Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)cc2)C(=O)O[C@H]2CN3CCC2CC3)c1.

What is the InChIKey of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate?

The InChIKey is LQSUYSDKIVMSKV-PSCJESSXSA-N. The full InChI is InChI=1S/C38H39Cl2N3O8/c1-47-28-6-4-5-26(17-28)36(38(45)51-35-22-42-15-13-23(35)14-16-42)41-27-10-7-24(8-11-27)37(44)50-33(19-29-30(39)20-43(46)21-31(29)40)25-9-12-32(48-2)34(18-25)49-3/h4-12,17-18,20-21,23,33,35-36,41H,13-16,19,22H2,1-3H3/t33?,35-,36?/m0/s1.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate?

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate has a molecular weight of 736.65 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 74767160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).