JX2

3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide

Created: 2019-04-10
Last modified:  2019-07-24

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count74
Aromatic Bond Count11
2D diagram of JX2
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Chemical Component Summary

Name3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)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]-~{N}-(furan-2-ylmethyl)prop-2-ynamide
FormulaC30 H33 N3 O4
Molecular Weight499.601
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5
Canonical SMILESCACTVS3.385 COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
InChIInChI1.03 InChI=1S/C30H33N3O4/c1-36-27-16-14-22(19-21(27)15-17-28(34)31-20-24-11-8-18-37-24)29-25-12-6-7-13-26(25)30(35)33(32-29)23-9-4-2-3-5-10-23/h6-8,11,14,16,18-19,23,25-26H,2-5,9-10,12-13,20H2,1H3,(H,31,34)/t25-,26+/m0/s1
InChIKeyInChI1.03 LKXRSFQDUFXVGE-IZZNHLLZSA-N

Related Resource References

Resource NameReference
PubChem 138857410