4WG

2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Created: 2015-06-11
Last modified:  2016-05-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count69
Aromatic Bond Count18
2D diagram of 4WG
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Chemical Component Summary

Name2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Systematic Name (OpenEye OEToolkits)2-[[2-ethoxy-4-(4-oxidanylpiperidin-1-yl)phenyl]amino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FormulaC26 H30 N6 O3
Molecular Weight474.555
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C
SMILESCACTVS3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
SMILESOpenEye OEToolkits1.9.2CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O
Canonical SMILESCACTVS3.385 CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
Canonical SMILESOpenEye OEToolkits1.9.2 CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O
InChIInChI1.03 InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKeyInChI1.03 QAPAJIZPZGWAND-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 46843772
ChEMBL CHEMBL1673046
ChEBI CHEBI:60325