[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate

C37H36Cl2FN3O6 — CID 134257572

IUPAC[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
SMILESCOc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C37H36Cl2FN3O6/c1-46-32-11-10-26(16-34(32)47-2)33(18-29-30(38)19-41-20-31(29)39)48-36(44)25-8-6-23(7-9-25)21-43(28-5-3-4-27(40)17-28)37(45)49-35-22-42-14-12-24(35)13-15-42/h3-11,16-17,19-20,24,33,35H,12-15,18,21-22H2,1-2H3/t33-,35+/m1/s1
InChIKeyHRSXYJMGQSTFSW-OQBISYOISA-N
MW708.61 g/mol
LogP7.92
Rot. Bonds11

About [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate

[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate (PubChem CID 134257572) has the molecular formula C37H36Cl2FN3O6 and a molecular weight of 708.61 g/mol. Its IUPAC name is [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate.

Molecular Properties

Compound Name[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
PubChem CID134257572
Molecular FormulaC37H36Cl2FN3O6
Molecular Weight708.61 g/mol
Exact Mass707.20
IUPAC Name[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
SMILESCOc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C37H36Cl2FN3O6/c1-46-32-11-10-26(16-34(32)47-2)33(18-29-30(38)19-41-20-31(29)39)48-36(44)25-8-6-23(7-9-25)21-43(28-5-3-4-27(40)17-28)37(45)49-35-22-42-14-12-24(35)13-15-42/h3-11,16-17,19-20,24,33,35H,12-15,18,21-22H2,1-2H3/t33-,35+/m1/s1
InChIKeyHRSXYJMGQSTFSW-OQBISYOISA-N
XLogP7.92
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.61
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[(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
[(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-(dimethylcarbamoyl)anilino]methyl]benzoate
CID 90193519
[(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-(trifluoromethyl)anilino]methyl]benzoate
CID 90193414
[(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-cyanoanilino]methyl]benzoate
CID 90193419
[(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
[(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
[(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-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 140642810
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 75202839
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate
CID 140642856
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide
CID 160658827
[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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?
The IUPAC name of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate (CID 134257572) is [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate.
What is the SMILES notation for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?
The canonical SMILES for [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate is COc1ccc([C@@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)cc2)cc1OC.
What is the InChIKey of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?
The InChIKey is HRSXYJMGQSTFSW-OQBISYOISA-N. The full InChI is InChI=1S/C37H36Cl2FN3O6/c1-46-32-11-10-26(16-34(32)47-2)33(18-29-30(38)19-41-20-31(29)39)48-36(44)25-8-6-23(7-9-25)21-43(28-5-3-4-27(40)17-28)37(45)49-35-22-42-14-12-24(35)13-15-42/h3-11,16-17,19-20,24,33,35H,12-15,18,21-22H2,1-2H3/t33-,35+/m1/s1.
What are the key properties of [(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate has a molecular weight of 708.61 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate is sourced from PubChem (CID 134257572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).