isoquinolin-1-yl 3-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-5,6-dimethoxy-6-phenyl-1-prop-2-enoyl-cyclohex-2-ene-1-carboxylate

Systemtic Name: isoquinolin-1-yl 3-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-5,6-dimethoxy-6-phenyl-1-prop-2-enoyl-cyclohex-2-ene-1-carboxylate Openeye Name: 1-isoquinolyl 3-[(2,4-diaminopyrimidin-5-yl)methyl]-5,6-dimethoxy-6-phenyl-1-prop-2-enoyl-cyclohex-2-ene-1-carboxylate CAS Name: 3-[(2,4-diamino-5-pyrimidinyl)methyl]-5,6-dimethoxy-1-(1-oxoprop-2-enyl)-6-phenyl-1-cyclohex-2-enecarboxylic acid 1-isoquinolinyl ester IUPAC Name: isoquinolin-1-yl 3-[(2,4-diaminopyrimidin-5-yl)methyl]-5,6-dimethoxy-6-phenyl-1-prop-2-enoylcyclohex-2-ene-1-carboxylate Traditional Name: 1-acryloyl-3-[(2,4-diaminopyrimidin-5-yl)methyl]-5,6-dimethoxy-6-phenyl-cyclohex-2-ene-1-carboxylic acid 1-isoquinolyl ester Formula: C32H31N5O5 MolecularWeight: 565.61904

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Descriptors Computed from Structure

Canonical SMILES:

COC1CC(=CC(C1(C2=CC=CC=C2)OC)(C(=O)C=C)C(=O)OC3=NC=CC4=CC=CC=C43)CC5=CN=C(N=C5N)N

Isomeric SMILES

COC1CC(=CC(C1(C2=CC=CC=C2)OC)(C(=O)C=C)C(=O)OC3=NC=CC4=CC=CC=C43)CC5=CN=C(N=C5N)N

InChI

InChI=1S/C32H31N5O5/c1-4-25(38)31(29(39)42-28-24-13-9-8-10-21(24)14-15-35-28)18-20(16-22-19-36-30(34)37-27(22)33)17-26(40-2)32(31,41-3)23-11-6-5-7-12-23/h4-15,18-19,26H,1,16-17H2,2-3H3,(H4,33,34,36,37)