2GJ

5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE

Created: 2007-09-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count19
2D diagram of 2GJ
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Chemical Component Summary

Name5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)5-(2,4-dihydroxy-5-propan-2-yl-phenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
FormulaC26 H31 N3 O5
Molecular Weight465.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc3)CN4CCOCC4
SMILESCACTVS3.341CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
SMILESOpenEye OEToolkits1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4
Canonical SMILESCACTVS3.341 CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
Canonical SMILESOpenEye OEToolkits1.5.0 CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4
InChIInChI1.03 InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
InChIKeyInChI1.03 NDAZATDQFDPQBD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3900791, CHEMBL252164
PubChem 135539077
ChEMBL CHEMBL3900791, CHEMBL252164
ChEBI CHEBI:83656, CHEBI:91422