2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxidanylidene-4-phenyl-isoquinolin-6-yl]oxyethanamide hydrate

Systemtic Name: 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxidanylidene-4-phenyl-isoquinolin-6-yl]oxyethanamide hydrate Openeye Name: 2-[[3-(aminomethyl)-2-isobutyl-1-oxo-4-phenyl-6-isoquinolyl]oxy]acetamide hydrate CAS Name: 2-[[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-6-isoquinolinyl]oxy]acetamide hydrate IUPAC Name: 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide hydrate Traditional Name: 2-[[3-(aminomethyl)-2-isobutyl-1-keto-4-phenyl-6-isoquinolyl]oxy]acetamide hydrate Formula: C22H27N3O4 MolecularWeight: 397.46748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)OCC(=O)N)C3=CC=CC=C3)CN.O

Isomeric SMILES

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)OCC(=O)N)C3=CC=CC=C3)CN.O

InChI

InChI=1S/C22H25N3O3.H2O/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H2