1-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-cyano-phthalazin-1-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-cyano-phthalazin-1-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-[(3-chloro-4-methoxy-phenyl)methylamino]-6-cyano-phthalazin-1-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-1-phthalazinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanophthalazin-1-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-[(3-chloro-4-methoxy-benzyl)amino]-6-cyano-phthalazin-1-yl]isonipecotic acid Formula: C23H22ClN5O3 MolecularWeight: 451.90548

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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(CC4)C(=O)O)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)C#N)N4CCC(CC4)C(=O)O)Cl

InChI

InChI=1S/C23H22ClN5O3/c1-32-20-5-3-15(11-19(20)24)13-26-21-18-10-14(12-25)2-4-17(18)22(28-27-21)29-8-6-16(7-9-29)23(30)31/h2-5,10-11,16H,6-9,13H2,1H3,(H,26,27)(H,30,31)