2S7

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Summary

Name:4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
Formula:C26 H33 N3 O2
Formal charge:0
Molecular weight:419.559 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
OpenEye OEToolkits1.7.64-[3-[4-[(S)-cyclopentyl-oxidanyl-pyridin-2-yl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
InChIInChI1.03InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1
InChIKeyInChI1.03CXFJNJZPBYIKCK-SANMLTNESA-N
SMILES_CANONICALCACTVS3.385O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
SMILESCACTVS3.385O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
SMILESOpenEye OEToolkits1.7.6c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
167132
PDB entries from 2020-07-29