WQZ

(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile

Created: 2022-10-14
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count4
Bond Count66
Aromatic Bond Count12
2D diagram of WQZ
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Chemical Component Summary

Name(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
Systematic Name (OpenEye OEToolkits)3-(2,3-dihydro-1,4-dioxin-5-yl)-5-[[3-[[(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)piperidin-1-yl]methyl]phenyl]methylamino]benzenecarbonitrile
FormulaC25 H29 N3 O6
Molecular Weight467.514
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(C#N)c1)C1=COCCO1
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N
InChIInChI1.06 InChI=1S/C25H29N3O6/c26-10-18-7-19(23-15-33-4-5-34-23)9-20(8-18)27-11-16-2-1-3-17(6-16)12-28-13-22(30)25(32)24(31)21(28)14-29/h1-3,6-9,15,21-22,24-25,27,29-32H,4-5,11-14H2/t21-,22+,24-,25-/m1/s1
InChIKeyInChI1.06 WVBGDIPNZUPYGG-PEISPCAHSA-N

Related Resource References

Resource NameReference
PubChem 166625084