2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinolin-6-yl]oxyethanoic acid

Systemtic Name: 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxidanylidene-isoquinolin-6-yl]oxyethanoic acid Openeye Name: 2-[[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-isoquinolyl]oxy]acetic acid CAS Name: 2-[[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-isoquinolinyl]oxy]acetic acid IUPAC Name: 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid Traditional Name: 2-[[3-(aminomethyl)-4-butoxy-1-keto-2-neopentyl-6-isoquinolyl]oxy]acetic acid Formula: C21H30N2O5 MolecularWeight: 390.4733

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N2O5/c1-5-6-9-27-19-16-10-14(28-12-18(24)25)7-8-15(16)20(26)23(17(19)11-22)13-21(2,3)4/h7-8,10H,5-6,9,11-13,22H2,1-4H3,(H,24,25)