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ER4

Summary
Name:(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
Formula:C25 H30 N2 O3
Formal charge:0
Formula weight:406.517 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
OpenEye OEToolkits1.7.6(3R)-3-[2-[6-(3-methoxypropoxy)-2-(phenylmethyl)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4
InChIInChI1.03InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1
InChIKeyInChI1.03HVIKCINYHLGLMN-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.370COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
SMILESCACTVS3.370COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
SMILES_CANONICALOpenEye OEToolkits1.7.6COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O
SMILESOpenEye OEToolkits1.7.6COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O

223532

数据于2024-08-07公开中

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