WJO

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol

Created: 2022-09-15
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count68
Aromatic Bond Count12
2D diagram of WJO
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[4-[[(4-morpholin-4-ylphenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol
FormulaC24 H33 N3 O5
Molecular Weight443.536
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1)N1CCOCC1
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
InChIInChI1.06 InChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyInChI1.06 HPZPDVLNVNESAM-UEQSERJNSA-N

Related Resource References

Resource NameReference
PubChem 166625079