N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-1-ium-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-1-ium-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-1-ium-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: N-[4-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]-6-quinolin-1-iumyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-1-ium-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: 2-mesyl-N-[4-methyl-2-[4-(2-pyrimidyl)piperazino]quinolin-1-ium-6-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C29H32N7O3S+ MolecularWeight: 558.67448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C2=C1C=C(C=C2)NC(=O)C3CC4=CC=CC=C4CN3S(=O)(=O)C)N5CCN(CC5)C6=NC=CC=N6

Isomeric SMILES

CC1=CC(=[NH+]C2=C1C=C(C=C2)NC(=O)C3CC4=CC=CC=C4CN3S(=O)(=O)C)N5CCN(CC5)C6=NC=CC=N6

InChI

InChI=1S/C29H31N7O3S/c1-20-16-27(34-12-14-35(15-13-34)29-30-10-5-11-31-29)33-25-9-8-23(18-24(20)25)32-28(37)26-17-21-6-3-4-7-22(21)19-36(26)40(2,38)39/h3-11,16,18,26H,12-15,17,19H2,1-2H3,(H,32,37)/p+1