8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-cyclopropyl-1-[(3-methyl-1-isoquinolyl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-cyclopropyl-1-[(3-methyl-1-isoquinolinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-cyclopropyl-1-[(3-methyl-1-isoquinolyl)methyl]xanthine Formula: C28H31N7O2 MolecularWeight: 497.59144

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC(=CC5=CC=CC=C54)C)C6CC6

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC(=CC5=CC=CC=C54)C)C6CC6

InChI

InChI=1S/C28H31N7O2/c1-3-4-14-33-24-25(31-27(33)32-13-7-9-20(29)16-32)35(21-11-12-21)28(37)34(26(24)36)17-23-22-10-6-5-8-19(22)15-18(2)30-23/h5-6,8,10,15,20-21H,7,9,11-14,16-17,29H2,1-2H3/t20-/m1/s1