2-[1-[4-[(3-chloranyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidin-4-yl]propanoic acid

Systemtic Name: 2-[1-[4-[(3-chloranyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidin-4-yl]propanoic acid Openeye Name: 2-[1-[4-[(3-chloro-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-4-piperidyl]propanoic acid CAS Name: 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyano-1-phthalazinyl]-4-piperidinyl]propanoic acid IUPAC Name: 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid Traditional Name: 2-[1-[4-[(3-chloro-4-methyl-benzyl)amino]-6-isocyano-phthalazin-1-yl]-4-piperidyl]propionic acid Formula: C25H26ClN5O2 MolecularWeight: 463.95924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])N4CCC(CC4)C(C)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])N4CCC(CC4)C(C)C(=O)O)Cl

InChI

InChI=1S/C25H26ClN5O2/c1-15-4-5-17(12-22(15)26)14-28-23-21-13-19(27-3)6-7-20(21)24(30-29-23)31-10-8-18(9-11-31)16(2)25(32)33/h4-7,12-13,16,18H,8-11,14H2,1-2H3,(H,28,29)(H,32,33)