4-(3,4-dimethoxyphenyl)-2-(1-pyrimidin-2-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

Systemtic Name: 4-(3,4-dimethoxyphenyl)-2-(1-pyrimidin-2-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one Openeye Name: 4-(3,4-dimethoxyphenyl)-2-(1-pyrimidin-2-yl-4-piperidyl)-4a,5,8,8a-tetrahydrophthalazin-1-one CAS Name: 4-(3,4-dimethoxyphenyl)-2-[1-(2-pyrimidinyl)-4-piperidinyl]-4a,5,8,8a-tetrahydrophthalazin-1-one IUPAC Name: 4-(3,4-dimethoxyphenyl)-2-(1-pyrimidin-2-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one Traditional Name: 4-(3,4-dimethoxyphenyl)-2-[1-(2-pyrimidyl)-4-piperidyl]-4a,5,8,8a-tetrahydrophthalazin-1-one Formula: C25H29N5O3 MolecularWeight: 447.52946

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C5=NC=CC=N5)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C5=NC=CC=N5)OC

InChI

InChI=1S/C25H29N5O3/c1-32-21-9-8-17(16-22(21)33-2)23-19-6-3-4-7-20(19)24(31)30(28-23)18-10-14-29(15-11-18)25-26-12-5-13-27-25/h3-5,8-9,12-13,16,18-20H,6-7,10-11,14-15H2,1-2H3