8-[(3S)-3-azanylpiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

Systemtic Name: 8-[(3S)-3-azanylpiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione Openeye Name: 8-[(3S)-3-amino-1-piperidyl]-1-(1-isoquinolylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione CAS Name: 8-[(3S)-3-amino-1-piperidinyl]-1-(1-isoquinolinylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione IUPAC Name: 8-[(3S)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione Traditional Name: 8-[(3S)-3-aminopiperidino]-1-(1-isoquinolylmethyl)-3-methyl-7-(3-methylbut-2-enyl)xanthine Formula: C26H31N7O2 MolecularWeight: 473.57004

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m0/s1