E5S

(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol

Created: 2013-06-13
Last modified:  2014-06-18

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count3
Bond Count67
Aromatic Bond Count12
2D diagram of E5S
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Chemical Component Summary

Name(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
Systematic Name (OpenEye OEToolkits)(3R)-3-[2-[6-[(3S,4R)-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]-2-(phenylmethyl)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
FormulaC26 H31 N3 O3
Molecular Weight433.543
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5
SMILESCACTVS3.370CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
SMILESOpenEye OEToolkits1.7.6COC1CN(CC1O)c2ccc(c(n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O
Canonical SMILESCACTVS3.370 CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
Canonical SMILESOpenEye OEToolkits1.7.6 CO[C@H]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C@]4(CN5CCC4CC5)O
InChIInChI1.03 InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1
InChIKeyInChI1.03 NDEOTZXSBKCQLS-RMTZWNOUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL258717
PubChem 44450555
ChEMBL CHEMBL258717