3-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-2,6-bis(oxidanylidene)-3-phenyl-purin-1-yl]methyl]isoquinoline-1-carbonitrile

Systemtic Name: 3-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-2,6-bis(oxidanylidene)-3-phenyl-purin-1-yl]methyl]isoquinoline-1-carbonitrile Openeye Name: 3-[[8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-2,6-dioxo-3-phenyl-purin-1-yl]methyl]isoquinoline-1-carbonitrile CAS Name: 3-[[8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-2,6-dioxo-3-phenyl-1-purinyl]methyl]-1-isoquinolinecarbonitrile IUPAC Name: 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]isoquinoline-1-carbonitrile Traditional Name: 3-[[8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-2,6-diketo-3-phenyl-purin-1-yl]methyl]isoquinoline-1-carbonitrile Formula: C31H28N8O2 MolecularWeight: 544.60642

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC5=CC=CC=C5C(=N4)C#N)C6=CC=CC=C6

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC5=CC=CC=C5C(=N4)C#N)C6=CC=CC=C6

InChI

InChI=1S/C31H28N8O2/c1-2-3-16-37-27-28(35-30(37)36-15-9-11-22(33)19-36)39(24-12-5-4-6-13-24)31(41)38(29(27)40)20-23-17-21-10-7-8-14-25(21)26(18-32)34-23/h4-8,10,12-14,17,22H,9,11,15-16,19-20,33H2,1H3/t22-/m1/s1