E8H

1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

Created: 2018-03-02
Last modified:  2019-03-20

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count2
Bond Count73
Aromatic Bond Count6
2D diagram of E8H
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Chemical Component Summary

Name1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
Systematic Name (OpenEye OEToolkits)1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-dione
FormulaC27 H32 N4 O6
Molecular Weight508.566
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[CH]5CC=CC[CH]25
SMILESOpenEye OEToolkits2.0.6COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O
Canonical SMILESCACTVS3.385 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[C@@H]5CC=CC[C@H]25
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O
InChIInChI1.03 InChI=1S/C27H32N4O6/c1-36-21-8-7-17(15-22(21)37-2)26-19-5-3-4-6-20(19)27(35)31(28-26)18-11-13-29(14-12-18)25(34)16-30-23(32)9-10-24(30)33/h3-4,7-8,15,18-20H,5-6,9-14,16H2,1-2H3/t19-,20+/m0/s1
InChIKeyInChI1.03 BLRZNXZBGGTDMQ-VQTJNVASSA-N

Related Resource References

Resource NameReference
PubChem 9827600