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0E0

Summary
Name:(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
Formula:C16 H19 N O3
Formal charge:0
Formula weight:273.327 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
OpenEye OEToolkits1.7.6(3R)-3-(2-methyl-1-oxidanyl-propan-2-yl)-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2c1c(cccc1)C3=C(N2)CC(OC3)C(C)(C)CO
InChIInChI1.03InChI=1S/C16H19NO3/c1-16(2,9-18)14-7-13-12(8-20-14)10-5-3-4-6-11(10)15(19)17-13/h3-6,14,18H,7-9H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyInChI1.03PZJOZWXZBQXTLD-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.370CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2
SMILESCACTVS3.370CC(C)(CO)[CH]1CC2=C(CO1)c3ccccc3C(=O)N2
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2
SMILESOpenEye OEToolkits1.7.6CC(C)(CO)C1CC2=C(CO1)c3ccccc3C(=O)N2

218853

PDB entries from 2024-04-24

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