8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-methylpurine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-3-methyl-xanthine Formula: C26H31N7O3 MolecularWeight: 489.56944

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)N4CCCC5=CC=CC=C54)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC(=O)N4CCCC5=CC=CC=C54)C

InChI

InChI=1S/C26H31N7O3/c1-3-4-14-32-22-23(28-25(32)30-13-8-11-19(27)16-30)29(2)26(36)33(24(22)35)17-21(34)31-15-7-10-18-9-5-6-12-20(18)31/h5-6,9,12,19H,7-8,10-11,13-17,27H2,1-2H3/t19-/m1/s1