E6Z

3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide

Created: 2018-02-22
Last modified:  2019-03-20

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count63
Aromatic Bond Count6
2D diagram of E6Z
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Chemical Component Summary

Name 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
Systematic Name (OpenEye OEToolkits)3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]prop-2-ynamide
FormulaC25 H29 N3 O3
Molecular Weight419.516
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24
SMILESOpenEye OEToolkits2.0.6COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4
Canonical SMILESCACTVS3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4
InChIInChI1.03 InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1
InChIKeyInChI1.03 YALZXZYFCQHHIY-LEWJYISDSA-N

Related Resource References

Resource NameReference
PubChem 138753179