U3Z

(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

Created: 2021-01-20
Last modified:  2021-04-07

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count1
Bond Count71
Aromatic Bond Count18
2D diagram of U3Z
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
Systematic Name (OpenEye OEToolkits)(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
FormulaC31 H30 Cl N O4
Molecular Weight516.027
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILESOpenEye OEToolkits2.0.7CC(C)(c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O
Canonical SMILESCACTVS3.385 CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(c1ccc2c(c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O
InChIInChI1.03 InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1
InChIKeyInChI1.03 LTEBUYNLVXWZOS-WJOKGBTCSA-N

Related Resource References

Resource NameReference
PubChem 135281739