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

Systemtic Name: 1-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-nitro-phthalazin-1-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-[(3-chloro-4-methoxy-phenyl)methylamino]-6-nitro-phthalazin-1-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitro-1-phthalazinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-[(3-chloro-4-methoxy-benzyl)amino]-6-nitro-phthalazin-1-yl]isonipecotic acid Formula: C22H22ClN5O5 MolecularWeight: 471.89358

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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+](=O)[O-])N4CCC(CC4)C(=O)O)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H22ClN5O5/c1-33-19-5-2-13(10-18(19)23)12-24-20-17-11-15(28(31)32)3-4-16(17)21(26-25-20)27-8-6-14(7-9-27)22(29)30/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,25)(H,29,30)