UQH

(2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

Created: 2022-08-23
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count4
Bond Count72
Aromatic Bond Count12
2D diagram of UQH
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Chemical Component Summary

Name(2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-1-[6-[(3-cyclopropyl-5-pyridazin-3-yl-phenyl)amino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
FormulaC25 H36 N4 O4
Molecular Weight456.578
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1cc(cc(c1)C1CC1)c1cccnn1
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4
SMILESOpenEye OEToolkits2.0.7c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3CC(C(C(C3CO)O)O)O)C4CC4
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)C4CC4
InChIInChI1.06 InChI=1S/C25H36N4O4/c30-16-22-24(32)25(33)23(31)15-29(22)11-4-2-1-3-9-26-20-13-18(17-7-8-17)12-19(14-20)21-6-5-10-27-28-21/h5-6,10,12-14,17,22-26,30-33H,1-4,7-9,11,15-16H2/t22-,23+,24-,25-/m1/s1
InChIKeyInChI1.06 LSJOTQOBANSWBZ-ZFFYZDHPSA-N

Related Resource References

Resource NameReference
PubChem 162439333