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SummaryGeometryRelated PDB entries

41Y

Summary
Name:2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
Formula:C32 H41 F N2 O2
Formal charge:0
Formula weight:504.679 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
OpenEye OEToolkits2.0.72-fluoranyl-4-[(1~{R})-6-methoxy-1-methyl-2-[(1~{S})-1-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-5-yl]-6-(2-methylpropylamino)phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)c1ccc(cc1)C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)C)c2)C1C
InChIInChI1.03InChI=1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/t21-,22+/m0/s1
InChIKeyInChI1.03XXBAYVUJUAKTFU-FCHUYYIVSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2[C@@H](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[C@@H](C)c4ccc(cc4)C(C)C
SMILESCACTVS3.385COc1ccc2[CH](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[CH](C)c4ccc(cc4)C(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1c2ccc(c(c2CCN1[C@@H](C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC
SMILESOpenEye OEToolkits2.0.7CC1c2ccc(c(c2CCN1C(C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC

223532

PDB entries from 2024-08-07

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