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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-1-(isoquinolin-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-(3-isoquinolylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-1-(3-isoquinolinylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-(isoquinolin-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-(3-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=CC5=CC=CC=C5C=N4)C)C

Isomeric SMILES

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

InChI

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