CWB

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Summary

Name:1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
Synonyms:GRANISETRON
Formula:C18 H24 N4 O
Formal charge:0
Molecular weight:312.409 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide
OpenEye OEToolkits1.9.21-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c2nn(c1ccccc12)C)NC4CC3N(C)C(CCC3)C4
InChIInChI1.03InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
InChIKeyInChI1.03MFWNKCLOYSRHCJ-BTTYYORXSA-N
SMILES_CANONICALCACTVS3.385CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
SMILESCACTVS3.385CN1[CH]2CCC[CH]1CC(C2)NC(=O)c3nn(C)c4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.9.2Cn1c2ccccc2c(n1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C
SMILESOpenEye OEToolkits1.9.2Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C
167518
PDB entries from 2020-08-12