3-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbonyl-2H-isoquinolin-1-one

Systemtic Name: 3-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbonyl-2H-isoquinolin-1-one Openeye Name: 3-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-carbonyl]-2H-isoquinolin-1-one CAS Name: 3-[oxo-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazin-4-iumyl]methyl]-2H-isoquinolin-1-one IUPAC Name: 3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-carbonyl]-2H-isoquinolin-1-one Traditional Name: 3-[4-(2-keto-2-pyrrolidino-ethyl)piperazin-4-ium-1-carbonyl]isocarbostyril Formula: C20H25N4O3+ MolecularWeight: 369.4375

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

Isomeric SMILES

C1CCN(C1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

InChI

InChI=1S/C20H24N4O3/c25-18(23-7-3-4-8-23)14-22-9-11-24(12-10-22)20(27)17-13-15-5-1-2-6-16(15)19(26)21-17/h1-2,5-6,13H,3-4,7-12,14H2,(H,21,26)/p+1