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

Systemtic Name: 1-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-[(3-chloro-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyano-1-phthalazinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-[(3-chloro-4-methoxy-benzyl)amino]-6-isocyano-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)[N+]#[C-])N4CCC(CC4)C(=O)O)Cl

Isomeric SMILES

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

InChI

InChI=1S/C23H22ClN5O3/c1-25-16-4-5-17-18(12-16)21(26-13-14-3-6-20(32-2)19(24)11-14)27-28-22(17)29-9-7-15(8-10-29)23(30)31/h3-6,11-12,15H,7-10,13H2,2H3,(H,26,27)(H,30,31)