2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3-methyl-isoquinolin-1-one

Systemtic Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3-methyl-isoquinolin-1-one Openeye Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-3-methyl-isoquinolin-1-one CAS Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-3-methyl-1-isoquinolinone IUPAC Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one Traditional Name: 2-[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]-3-methyl-isocarbostyril Formula: C24H26N3O4+ MolecularWeight: 420.48094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC=CC=C2C(=O)N1CC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC2=CC=CC=C2C(=O)N1CC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H25N3O4/c1-17-12-19-4-2-3-5-20(19)24(29)27(17)15-23(28)26-10-8-25(9-11-26)14-18-6-7-21-22(13-18)31-16-30-21/h2-7,12-13H,8-11,14-16H2,1H3/p+1