A1L58

~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide

Created:2024-11-22
Last modified:  2025-05-21

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count1
Bond Count77
Aromatic Bond Count18
2D diagram of A1L58
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Chemical Component Summary

Name~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
FormulaC29 H36 N6 O3
Molecular Weight516.635
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
SMILESOpenEye OEToolkits2.0.7CCCCC(C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4
Canonical SMILESCACTVS3.385 CCCC[C@H](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC[C@@H](C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4
InChIInChI1.06 InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1
InChIKeyInChI1.06 AGGUHEVKATZJAQ-SANMLTNESA-N

Related Resource References

Resource NameReference
PubChem 170263850