6M5

(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

Created:2016-05-27
Last modified:  2017-11-29

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count2
Bond Count88
Aromatic Bond Count17
2D diagram of 6M5
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Systematic Name (OpenEye OEToolkits)(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
FormulaC33 H40 N6 O4
Molecular Weight584.708
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[CH]6CC=CC[CH]46
SMILESOpenEye OEToolkits2.0.5COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)C5C4CC=CC5)C6CCCCCC6
Canonical SMILESCACTVS3.385 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[C@@H]6CC=CC[C@H]46
Canonical SMILESOpenEye OEToolkits2.0.5 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)[C@H]5[C@@H]4CC=CC5)C6CCCCCC6
InChIInChI1.03 InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1
InChIKeyInChI1.03 DNDNLFXKQSTINI-WUFINQPMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2326941
PubChem 71719394
ChEMBL CHEMBL2326941