D0B

3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one

Created:2017-12-13
Last modified:  2018-05-16

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count67
Aromatic Bond Count11
2D diagram of D0B

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Chemical Component Summary

Name3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
FormulaC24 H33 N3 O4
Molecular Weight427.537
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3
SMILESOpenEye OEToolkits2.0.6CC1CN(CC(O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H]1CN(C[C@H](O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC
InChIInChI1.03 InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyInChI1.03 LHNCPVPBFABTSP-QZTJIDSGSA-N

Related Resource References

Resource NameReference
PubChem 133084116