8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(4-methoxyquinolin-2-yl)methyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(4-methoxyquinolin-2-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(4-methoxy-2-quinolyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(4-methoxy-2-quinolinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-methoxyquinolin-2-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[(4-methoxy-2-quinolyl)methyl]-3-methyl-xanthine Formula: C26H29N7O3 MolecularWeight: 487.55356

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=NC5=CC=CC=C5C(=C4)OC)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=C4)OC)C

InChI

InChI=1S/C26H29N7O3/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-17(27)15-31)30(2)26(35)33(24(22)34)16-18-14-21(36-3)19-10-6-7-11-20(19)28-18/h6-7,10-11,14,17H,8-9,12-13,15-16,27H2,1-3H3