[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

C39H40Cl2FN3O6 — CID 134287200

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CC4CCCN(C4)C3)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C39H40Cl2FN3O6/c1-48-34-14-11-28(17-36(34)49-2)35(18-31-32(40)20-43-21-33(31)41)51-38(46)27-7-5-24(6-8-27)19-44-37(26-9-12-29(42)13-10-26)39(47)50-30-16-25-4-3-15-45(22-25)23-30/h5-14,17,20-21,25,30,35,37,44H,3-4,15-16,18-19,22-23H2,1-2H3/t25?,30-,35+,37?/m1/s1
InChIKeyAGKHLILBCFSKCI-LMAKFWBZSA-N
MW736.67 g/mol
LogP7.54
Rot. Bonds13

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 134287200) has the molecular formula C39H40Cl2FN3O6 and a molecular weight of 736.67 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
PubChem CID134287200
Molecular FormulaC39H40Cl2FN3O6
Molecular Weight736.67 g/mol
Exact Mass735.23
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CC4CCCN(C4)C3)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C39H40Cl2FN3O6/c1-48-34-14-11-28(17-36(34)49-2)35(18-31-32(40)20-43-21-33(31)41)51-38(46)27-7-5-24(6-8-27)19-44-37(26-9-12-29(42)13-10-26)39(47)50-30-16-25-4-3-15-45(22-25)23-30/h5-14,17,20-21,25,30,35,37,44H,3-4,15-16,18-19,22-23H2,1-2H3/t25?,30-,35+,37?/m1/s1
InChIKeyAGKHLILBCFSKCI-LMAKFWBZSA-N
XLogP7.54
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[3.2.2]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134287214
[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 123402304
[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
[(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-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 90192545
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186520
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186815
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118135634
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate
CID 118135620
[(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] 5-[[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118135608
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (CID 134287200) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CC4CCCN(C4)C3)c3ccc(F)cc3)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is AGKHLILBCFSKCI-LMAKFWBZSA-N. The full InChI is InChI=1S/C39H40Cl2FN3O6/c1-48-34-14-11-28(17-36(34)49-2)35(18-31-32(40)20-43-21-33(31)41)51-38(46)27-7-5-24(6-8-27)19-44-37(26-9-12-29(42)13-10-26)39(47)50-30-16-25-4-3-15-45(22-25)23-30/h5-14,17,20-21,25,30,35,37,44H,3-4,15-16,18-19,22-23H2,1-2H3/t25?,30-,35+,37?/m1/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 736.67 g/mol, XLogP of 7.54, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 134287200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).