QWT

1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one

Created: 2020-08-17
Last modified:  2021-08-25

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count0
Bond Count82
Aromatic Bond Count17
2D diagram of QWT
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Chemical Component Summary

Name1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Synonyms2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
FormulaC30 H38 N6 O4
Molecular Weight546.661
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
SMILESOpenEye OEToolkits2.0.7CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c5[nH]nnn5)OC)C
Canonical SMILESCACTVS3.385 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c5[nH]nnn5)OC)C
InChIInChI1.03 InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)
InChIKeyInChI1.03 JPXAIORZGBCHIB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2171452
PubChem 71460703
ChEMBL CHEMBL2171452