dimethyl (E)-2-(1-hept-1-ynyl-1H-isoquinolin-2-yl)but-2-enedioate

Systemtic Name: dimethyl (E)-2-(1-hept-1-ynyl-1H-isoquinolin-2-yl)but-2-enedioate Openeye Name: dimethyl (E)-2-(1-hept-1-ynyl-1H-isoquinolin-2-yl)but-2-enedioate CAS Name: (E)-2-(1-hept-1-ynyl-1H-isoquinolin-2-yl)-2-butenedioic acid dimethyl ester IUPAC Name: dimethyl (E)-2-(1-hept-1-ynyl-1H-isoquinolin-2-yl)but-2-enedioate Traditional Name: (E)-2-(1-hept-1-ynyl-1H-isoquinolin-2-yl)but-2-enedioic acid dimethyl ester Formula: C22H25NO4 MolecularWeight: 367.4382

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC#CC1C2=CC=CC=C2C=CN1C(=CC(=O)OC)C(=O)OC

Isomeric SMILES

CCCCCC#CC1C2=CC=CC=C2C=CN1/C(=C/C(=O)OC)/C(=O)OC

InChI

InChI=1S/C22H25NO4/c1-4-5-6-7-8-13-19-18-12-10-9-11-17(18)14-15-23(19)20(22(25)27-3)16-21(24)26-2/h9-12,14-16,19H,4-7H2,1-3H3/b20-16+