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93F

Summary
Name:(10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene
Formula:C24 H31 N3 O
Formal charge:0
Formula weight:377.522 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyInChI1.03WFYFRJAKNJVZMP-SFTDATJTSA-N
SMILES_CANONICALCACTVS3.385COc1ccccc1CCCN2CC[C@H]3[C@@H](C2)c4cccc5N(C)CCN3c45
SMILESCACTVS3.385COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C)CCN3c45
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC
SMILESOpenEye OEToolkits2.0.7CN1CCN2c3c1cccc3C4C2CCN(C4)CCCc5ccccc5OC

222415

PDB entries from 2024-07-10

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