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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(6,7-dimethoxyquinolin-2-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(6,7-dimethoxy-2-quinolyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(6,7-dimethoxy-2-quinolinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(6,7-dimethoxyquinolin-2-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[(6,7-dimethoxy-2-quinolyl)methyl]-3-methyl-xanthine Formula: C27H31N7O4 MolecularWeight: 517.57954

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H31N7O4/c1-5-6-12-33-23-24(30-26(33)32-11-7-8-18(28)15-32)31(2)27(36)34(25(23)35)16-19-10-9-17-13-21(37-3)22(38-4)14-20(17)29-19/h9-10,13-14,18H,7-8,11-12,15-16,28H2,1-4H3