NQY

3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide

Created:2019-05-24
Last modified:  2020-05-27

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count73
Aromatic Bond Count12
2D diagram of NQY

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Chemical Component Summary

Name3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
Systematic Name (OpenEye OEToolkits)3-methoxy-4-[[(10~{R})-8-methyl-9-oxidanylidene-1,3,8-triazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]amino]-~{N}-(1-methylpiperidin-4-yl)benzamide
FormulaC26 H34 N6 O3
Molecular Weight478.587
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c1N(C(=O)C5CCCCN5c1nc(c2)Nc4c(cc(C(NC3CCN(CC3)C)=O)cc4)OC)C
SMILESCACTVS3.385COc1cc(ccc1Nc2ccc3N(C)C(=O)[CH]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCCC5C(=O)N4C
Canonical SMILESCACTVS3.385 COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCC[C@@H]5C(=O)N4C
InChIInChI1.03 InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1
InChIKeyInChI1.03 AVGGLPRMVXANOV-OAQYLSRUSA-N

Related Resource References

Resource NameReference
PubChem 146037609