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

C39H41Cl2N3O7 — CID 90186580

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

[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 90186580) has the molecular formula C39H41Cl2N3O7 and a molecular weight of 734.68 g/mol. Its IUPAC name is [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
• PubChem CID: 90186580
• Molecular Formula: C39H41Cl2N3O7
• Molecular Weight: 734.68 g/mol
• Exact Mass: 733.23
• IUPAC Name: [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
• SMILES: COc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3OC)cc2)cc1OC
• InChI: InChI=1S/C39H41Cl2N3O7/c1-47-32-7-5-4-6-28(32)37(39(46)51-36-23-44-16-14-25(36)15-17-44)43-20-24-8-10-26(11-9-24)38(45)50-34(19-29-30(40)21-42-22-31(29)41)27-12-13-33(48-2)35(18-27)49-3/h4-13,18,21-22,25,34,36-37,43H,14-17,19-20,23H2,1-3H3/t34-,36+,37?/m1/s1
• InChIKey: NIDVMUAGQMOVOF-JWPNFGJJSA-N
• XLogP: 7.02
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate (CID 90186580) is [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate.

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

The canonical SMILES for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate is COc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3OC)cc2)cc1OC.

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

The InChIKey is NIDVMUAGQMOVOF-JWPNFGJJSA-N. The full InChI is InChI=1S/C39H41Cl2N3O7/c1-47-32-7-5-4-6-28(32)37(39(46)51-36-23-44-16-14-25(36)15-17-44)43-20-24-8-10-26(11-9-24)38(45)50-34(19-29-30(40)21-42-22-31(29)41)27-12-13-33(48-2)35(18-27)49-3/h4-13,18,21-22,25,34,36-37,43H,14-17,19-20,23H2,1-3H3/t34-,36+,37?/m1/s1.

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

[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 734.68 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 90186580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).