[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C44H43Cl2N3O7 — CID 118137139

IUPAC[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1OC
InChIInChI=1S/C44H43Cl2N3O7/c1-52-38-16-15-32(22-40(38)53-2)39(23-35-36(45)24-47-25-37(35)46)55-43(50)31-13-11-28(12-14-31)27-54-34-10-6-9-33(21-34)42(30-7-4-3-5-8-30)48-44(51)56-41-26-49-19-17-29(41)18-20-49/h3-16,21-22,24-25,29,39,41-42H,17-20,23,26-27H2,1-2H3,(H,48,51)/t39?,41-,42?/m0/s1
InChIKeyVEHCARIUEAVRGB-JAYAZBGYSA-N
MW796.75 g/mol
LogP9.04
Rot. Bonds14

About [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 118137139) has the molecular formula C44H43Cl2N3O7 and a molecular weight of 796.75 g/mol. Its IUPAC name is [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
PubChem CID118137139
Molecular FormulaC44H43Cl2N3O7
Molecular Weight796.75 g/mol
Exact Mass795.25
IUPAC Name[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1OC
InChIInChI=1S/C44H43Cl2N3O7/c1-52-38-16-15-32(22-40(38)53-2)39(23-35-36(45)24-47-25-37(35)46)55-43(50)31-13-11-28(12-14-31)27-54-34-10-6-9-33(21-34)42(30-7-4-3-5-8-30)48-44(51)56-41-26-49-19-17-29(41)18-20-49/h3-16,21-22,24-25,29,39,41-42H,17-20,23,26-27H2,1-2H3,(H,48,51)/t39?,41-,42?/m0/s1
InChIKeyVEHCARIUEAVRGB-JAYAZBGYSA-N
XLogP9.04
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.75
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate
CID 140676234
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate
CID 140676246
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 90192545
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate
CID 140676248
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate
CID 90192472
[(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
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-difluoroanilino]methyl]benzoate
CID 134257603
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134280002
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-hydroxyanilino]methyl]benzoate
CID 90193561
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 118565608
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193412

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 118137139) is [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The canonical SMILES for [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)cc1OC.
What is the InChIKey of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The InChIKey is VEHCARIUEAVRGB-JAYAZBGYSA-N. The full InChI is InChI=1S/C44H43Cl2N3O7/c1-52-38-16-15-32(22-40(38)53-2)39(23-35-36(45)24-47-25-37(35)46)55-43(50)31-13-11-28(12-14-31)27-54-34-10-6-9-33(21-34)42(30-7-4-3-5-8-30)48-44(51)56-41-26-49-19-17-29(41)18-20-49/h3-16,21-22,24-25,29,39,41-42H,17-20,23,26-27H2,1-2H3,(H,48,51)/t39?,41-,42?/m0/s1.
What are the key properties of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 796.75 g/mol, XLogP of 9.04, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 118137139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).