(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinolin-6-yl]prop-2-enamide

Systemtic Name: (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinolin-6-yl]prop-2-enamide Openeye Name: (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-isoquinolyl]prop-2-enamide CAS Name: (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-isoquinolinyl]-2-propenamide IUPAC Name: (E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide Traditional Name: (E)-3-[3-(aminomethyl)-4-butoxy-1-keto-2-neopentyl-6-isoquinolyl]acrylamide Formula: C22H31N3O3 MolecularWeight: 385.49984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C=CC(=O)N)CC(C)(C)C)CN

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)/C=C/C(=O)N)CC(C)(C)C)CN

InChI

InChI=1S/C22H31N3O3/c1-5-6-11-28-20-17-12-15(8-10-19(24)26)7-9-16(17)21(27)25(18(20)13-23)14-22(2,3)4/h7-10,12H,5-6,11,13-14,23H2,1-4H3,(H2,24,26)/b10-8+