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

Systemtic Name: 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbonyl-2H-isoquinolin-1-one Openeye Name: 3-[4-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]-2H-isoquinolin-1-one CAS Name: 3-[[4-[2-[(2S)-2-methyl-1-piperidinyl]-2-oxoethyl]-1-piperazin-4-iumyl]-oxomethyl]-2H-isoquinolin-1-one IUPAC Name: 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbonyl]-2H-isoquinolin-1-one Traditional Name: 3-[4-[2-keto-2-[(2S)-2-methylpiperidino]ethyl]piperazin-4-ium-1-carbonyl]isocarbostyril Formula: C22H29N4O3+ MolecularWeight: 397.49066

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

Isomeric SMILES

C[C@H]1CCCCN1C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

InChI

InChI=1S/C22H28N4O3/c1-16-6-4-5-9-26(16)20(27)15-24-10-12-25(13-11-24)22(29)19-14-17-7-2-3-8-18(17)21(28)23-19/h2-3,7-8,14,16H,4-6,9-13,15H2,1H3,(H,23,28)/p+1/t16-/m0/s1