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W4E

Summary
Name:(1S)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
Synonyms:SG-094
Formula:C30 H29 N O3
Formal charge:0
Formula weight:451.556 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{S})-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1~{H}-isoquinoline

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C30H29NO3/c1-31-18-17-23-20-29(32-2)30(34-25-11-7-4-8-12-25)21-27(23)28(31)19-22-13-15-26(16-14-22)33-24-9-5-3-6-10-24/h3-16,20-21,28H,17-19H2,1-2H3/t28-/m0/s1
InChIKeyInChI1.06BTNHPUSFPKFAPU-NDEPHWFRSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4ccccc4)cc3)c2cc1Oc5ccccc5
SMILESCACTVS3.385COc1cc2CCN(C)[CH](Cc3ccc(Oc4ccccc4)cc3)c2cc1Oc5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCc2cc(c(cc2[C@@H]1Cc3ccc(cc3)Oc4ccccc4)Oc5ccccc5)OC
SMILESOpenEye OEToolkits2.0.7CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4ccccc4)Oc5ccccc5)OC

246704

PDB entries from 2025-12-24

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