WLQ

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

Created: 2022-09-28
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count4
Bond Count66
Aromatic Bond Count18
2D diagram of WLQ
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-methyl-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[4-[[(3-methyl-5-pyridazin-3-yl-phenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol
FormulaC25 H30 N4 O4
Molecular Weight450.53
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1cc(cc(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1
SMILESCACTVS3.385Cc1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)cc(c1)c4cccnn4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4
Canonical SMILESCACTVS3.385 Cc1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4
InChIInChI1.06 InChI=1S/C25H30N4O4/c1-16-9-19(21-3-2-8-27-28-21)11-20(10-16)26-12-17-4-6-18(7-5-17)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyInChI1.06 SHHWQLKUVLOCSD-ZFFYZDHPSA-N

Related Resource References

Resource NameReference
PubChem 166625081