XVL

(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone

Created:2023-06-08
Last modified:  2024-12-18

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count78
Aromatic Bond Count17
2D diagram of XVL
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Chemical Component Summary

Name(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone
Systematic Name (OpenEye OEToolkits)[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3-dihydroisoindol-5-yl]-(3-oxidanyl-6,7-dihydro-4~{H}-[1,2]oxazolo[4,5-c]pyridin-5-yl)methanone
FormulaC30 H32 N4 O6
Molecular Weight544.598
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1Cc2ccc(cc2C1)C(=O)N1CCc2onc(O)c2C1
SMILESCACTVS3.385Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)N3CCc4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7
Canonical SMILESCACTVS3.385 Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(cc1C(=O)N3CCc4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7
InChIInChI1.06 InChI=1S/C30H32N4O6/c35-28-24-16-33(8-5-26(24)40-32-28)29(36)20-3-4-21-14-34(15-23(21)11-20)30(37)22-12-25(19-1-2-19)31-27(13-22)39-17-18-6-9-38-10-7-18/h3-4,11-13,18-19H,1-2,5-10,14-17H2,(H,32,35)
InChIKeyInChI1.06 KUILTMRZKQDPSS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 142427939