E6E

4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one

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

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count2
Bond Count85
Aromatic Bond Count22
2D diagram of E6E
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Chemical Component Summary

Name4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
Systematic Name (OpenEye OEToolkits)(4~{a}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
FormulaC34 H35 N5 O4 S
Molecular Weight609.738
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
SMILESOpenEye OEToolkits2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6
Canonical SMILESCACTVS3.385 COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@H]4[C@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6
InChIInChI1.03 InChI=1S/C34H35N5O4S/c1-41-28-10-6-3-7-23(28)20-43-30-19-22(11-12-29(30)42-2)31-25-8-4-5-9-26(25)34(40)39(37-31)24-13-16-38(17-14-24)33-32-27(15-18-44-32)35-21-36-33/h3-7,10-12,15,18-19,21,24-26H,8-9,13-14,16-17,20H2,1-2H3/t25-,26-/m1/s1
InChIKeyInChI1.03 FPUMGIJNOYNQAE-CLJLJLNGSA-N

Related Resource References

Resource NameReference
PubChem 138753177