3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-thiophen-2-yl-isoquinolin-1-one hydrochloride

Systemtic Name: 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-thiophen-2-yl-isoquinolin-1-one hydrochloride Openeye Name: 3-(aminomethyl)-4-butoxy-2-isobutyl-6-(2-thienyl)isoquinolin-1-one hydrochloride CAS Name: 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-thiophen-2-yl-1-isoquinolinone hydrochloride IUPAC Name: 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-thiophen-2-ylisoquinolin-1-one hydrochloride Traditional Name: 3-(aminomethyl)-4-butoxy-2-isobutyl-6-(2-thienyl)isocarbostyril hydrochloride Formula: C22H29ClN2O2S MolecularWeight: 420.99586

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O2S.ClH/c1-4-5-10-26-21-18-12-16(20-7-6-11-27-20)8-9-17(18)22(25)24(14-15(2)3)19(21)13-23;/h6-9,11-12,15H,4-5,10,13-14,23H2,1-3H3;1H