1-[3,4-bis(oxidanyl)piperidin-1-yl]-4-[(3-chloranyl-4-methoxy-phenyl)methylamino]phthalazine-6-carbonitrile

Systemtic Name: 1-[3,4-bis(oxidanyl)piperidin-1-yl]-4-[(3-chloranyl-4-methoxy-phenyl)methylamino]phthalazine-6-carbonitrile Openeye Name: 4-[(3-chloro-4-methoxy-phenyl)methylamino]-1-(3,4-dihydroxy-1-piperidyl)phthalazine-6-carbonitrile CAS Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(3,4-dihydroxy-1-piperidinyl)-6-phthalazinecarbonitrile IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(3,4-dihydroxypiperidin-1-yl)phthalazine-6-carbonitrile Traditional Name: 4-[(3-chloro-4-methoxy-benzyl)amino]-1-(3,4-dihydroxypiperidino)phthalazine-6-carbonitrile Formula: C22H22ClN5O3 MolecularWeight: 439.89478

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)C#N)N4CCC(C(C4)O)O)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)C#N)N4CCC(C(C4)O)O)Cl

InChI

InChI=1S/C22H22ClN5O3/c1-31-20-5-3-14(9-17(20)23)11-25-21-16-8-13(10-24)2-4-15(16)22(27-26-21)28-7-6-18(29)19(30)12-28/h2-5,8-9,18-19,29-30H,6-7,11-12H2,1H3,(H,25,26)