2-[(3R)-3-azanylpiperidin-1-yl]-3-but-2-ynyl-5-[(3-methyl-2-oxidanidyl-isoquinolin-2-ium-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

Systemtic Name: 2-[(3R)-3-azanylpiperidin-1-yl]-3-but-2-ynyl-5-[(3-methyl-2-oxidanidyl-isoquinolin-2-ium-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one Openeye Name: 2-[(3R)-3-amino-1-piperidyl]-3-but-2-ynyl-5-[(3-methyl-2-oxido-isoquinolin-2-ium-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one CAS Name: 2-[(3R)-3-amino-1-piperidinyl]-3-but-2-ynyl-5-[(3-methyl-2-oxido-1-isoquinolin-2-iumyl)methyl]-4-imidazo[4,5-d]pyridazinone IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one Traditional Name: 2-[(3R)-3-aminopiperidino]-3-but-2-ynyl-5-[(3-methyl-2-oxido-isoquinolin-2-ium-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one Formula: C25H27N7O2 MolecularWeight: 457.52758

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(C=NN(C2=O)CC3=[N+](C(=CC4=CC=CC=C43)C)[O-])N=C1N5CCCC(C5)N

Isomeric SMILES

CC#CCN1C2=C(C=NN(C2=O)CC3=[N+](C(=CC4=CC=CC=C43)C)[O-])N=C1N5CCC[C@H](C5)N

InChI

InChI=1S/C25H27N7O2/c1-3-4-12-30-23-21(28-25(30)29-11-7-9-19(26)15-29)14-27-31(24(23)33)16-22-20-10-6-5-8-18(20)13-17(2)32(22)34/h5-6,8,10,13-14,19H,7,9,11-12,15-16,26H2,1-2H3/t19-/m1/s1