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SummaryGeometryRelated PDB entries

0O4

Summary
Name:4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:C22 H23 N3 O2
Formal charge:0
Formula weight:361.437 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
OpenEye OEToolkits1.7.64-isoquinolin-1-yl-N-(2-morpholin-4-ylethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2)cc4
InChIInChI1.03InChI=1S/C22H23N3O2/c26-22(24-11-12-25-13-15-27-16-14-25)19-7-5-18(6-8-19)21-20-4-2-1-3-17(20)9-10-23-21/h1-10H,11-16H2,(H,24,26)
InChIKeyInChI1.03JZHDIGBWZULPFR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4ccccc34
SMILESCACTVS3.370O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOCC4
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOCC4

218853

PDB entries from 2024-04-24

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