O7B

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Summary

Name:(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one
Synonyms:Palonosetron
Aloxi
Formula:C19 H24 N2 O
Formal charge:0
Molecular weight:296.407 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
InChIKeyInChI1.03CPZBLNMUGSZIPR-NVXWUHKLSA-N
SMILES_CANONICALCACTVS3.385O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5
SMILESCACTVS3.385O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN5CCC4CC5
SMILESOpenEye OEToolkits2.0.7c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5
171588
PDB entries from 2020-11-25