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I28

Summary
Name:ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
Formula:C24 H27 N O4
Formal charge:0
Formula weight:393.475 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
OpenEye OEToolkits1.7.6ethyl 4-[(4-methylpiperidin-1-yl)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCC(C)CC4
InChIInChI1.03InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
InChIKeyInChI1.03YDARBKORYFGQMH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
SMILESCACTVS3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4
SMILESOpenEye OEToolkits1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4

219869

PDB entries from 2024-05-15

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