3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-phenylmethoxy-isoquinolin-1-one hydrochloride

Systemtic Name: 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-phenylmethoxy-isoquinolin-1-one hydrochloride Openeye Name: 3-(aminomethyl)-6-benzyloxy-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one hydrochloride CAS Name: 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-phenylmethoxy-1-isoquinolinone hydrochloride IUPAC Name: 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-phenylmethoxyisoquinolin-1-one hydrochloride Traditional Name: 3-(aminomethyl)-6-benzoxy-4-butoxy-2-neopentyl-isocarbostyril hydrochloride Formula: C26H35ClN2O3 MolecularWeight: 459.0207

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC(C)(C)C)CN.Cl

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC(C)(C)C)CN.Cl

InChI

InChI=1S/C26H34N2O3.ClH/c1-5-6-14-30-24-22-15-20(31-17-19-10-8-7-9-11-19)12-13-21(22)25(29)28(23(24)16-27)18-26(2,3)4;/h7-13,15H,5-6,14,16-18,27H2,1-4H3;1H