2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxidanylidene-isoquinolin-6-yl]-1,3-thiazole-4-carboxylic acid

Systemtic Name: 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxidanylidene-isoquinolin-6-yl]-1,3-thiazole-4-carboxylic acid Openeye Name: 2-[3-(aminomethyl)-4-butoxy-2-isobutyl-1-oxo-6-isoquinolyl]thiazole-4-carboxylic acid CAS Name: 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxo-6-isoquinolinyl]-4-thiazolecarboxylic acid IUPAC Name: 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxylic acid Traditional Name: 2-[3-(aminomethyl)-4-butoxy-2-isobutyl-1-keto-6-isoquinolyl]thiazole-4-carboxylic acid Formula: C22H27N3O4S MolecularWeight: 429.53248

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C3=NC(=CS3)C(=O)O)CC(C)C)CN

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C3=NC(=CS3)C(=O)O)CC(C)C)CN

InChI

InChI=1S/C22H27N3O4S/c1-4-5-8-29-19-16-9-14(20-24-17(12-30-20)22(27)28)6-7-15(16)21(26)25(11-13(2)3)18(19)10-23/h6-7,9,12-13H,4-5,8,10-11,23H2,1-3H3,(H,27,28)