1-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]isoquinoline-4-carbonitrile

Systemtic Name: 1-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]isoquinoline-4-carbonitrile Openeye Name: 1-[[8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-cyclopropyl-2,6-dioxo-purin-1-yl]methyl]isoquinoline-4-carbonitrile CAS Name: 1-[[8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-cyclopropyl-2,6-dioxo-1-purinyl]methyl]-4-isoquinolinecarbonitrile IUPAC Name: 1-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-2,6-dioxopurin-1-yl]methyl]isoquinoline-4-carbonitrile Traditional Name: 1-[[8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-cyclopropyl-2,6-diketo-purin-1-yl]methyl]isoquinoline-4-carbonitrile Formula: C28H28N8O2 MolecularWeight: 508.57432

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC=C(C5=CC=CC=C54)C#N)C6CC6

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC=C(C5=CC=CC=C54)C#N)C6CC6

InChI

InChI=1S/C28H28N8O2/c1-2-3-13-34-24-25(32-27(34)33-12-6-7-19(30)16-33)36(20-10-11-20)28(38)35(26(24)37)17-23-22-9-5-4-8-21(22)18(14-29)15-31-23/h4-5,8-9,15,19-20H,6-7,10-13,16-17,30H2,1H3/t19-/m1/s1