methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]carbonylamino]benzoate

Systemtic Name: methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]carbonylamino]benzoate Openeye Name: methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate CAS Name: 2-[[oxo-[1-[4-(2-pyrimidinyl)-1-piperazinyl]-4-isoquinolinyl]methyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate Traditional Name: 2-[[1-[4-(2-pyrimidyl)piperazino]isoquinoline-4-carbonyl]amino]benzoic acid methyl ester Formula: C26H24N6O3 MolecularWeight: 468.50716

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C2=CN=C(C3=CC=CC=C32)N4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C2=CN=C(C3=CC=CC=C32)N4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33)