2S7

4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile

Created: 2014-01-16
Last modified:  2014-03-05

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count67
Aromatic Bond Count12
2D diagram of 2S7
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Chemical Component Summary

Name4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
Systematic Name (OpenEye OEToolkits)4-[3-[4-[(S)-cyclopentyl-oxidanyl-pyridin-2-yl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile
FormulaC26 H33 N3 O2
Molecular Weight419.559
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
SMILESCACTVS3.385O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
SMILESOpenEye OEToolkits1.7.6c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
Canonical SMILESCACTVS3.385 O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 CXFJNJZPBYIKCK-SANMLTNESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3126201
PubChem 71777739
ChEMBL CHEMBL3126201