LWK

(3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

Created:2022-03-09
Last modified:  2023-03-08

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count62
Aromatic Bond Count12
2D diagram of LWK
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Chemical Component Summary

Name(3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Systematic Name (OpenEye OEToolkits)(3~{S})-3-[3-oxidanylidene-6-[1-(phenylmethyl)piperidin-4-yl]-1~{H}-isoindol-2-yl]piperidine-2,6-dione
FormulaC25 H27 N3 O3
Molecular Weight417.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2ccccc2)CC1
SMILESCACTVS3.385O=C1CC[CH](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O
Canonical SMILESCACTVS3.385 O=C1CC[C@H](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O
InChIInChI1.03 InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)/t22-/m0/s1
InChIKeyInChI1.03 OMISHRJQMYQPMG-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 166638108