1-[4-[4-[(3-chloranyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-2-methyl-but-3-yn-2-yl]piperidin-4-ol

Systemtic Name: 1-[4-[4-[(3-chloranyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-2-methyl-but-3-yn-2-yl]piperidin-4-ol Openeye Name: 1-[3-[4-[(3-chloro-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-1,1-dimethyl-prop-2-ynyl]piperidin-4-ol CAS Name: 1-[4-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyano-1-phthalazinyl]-2-methylbut-3-yn-2-yl]-4-piperidinol IUPAC Name: 1-[4-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-methylbut-3-yn-2-yl]piperidin-4-ol Traditional Name: 1-[3-[4-[(3-chloro-4-methyl-benzyl)amino]-6-isocyano-phthalazin-1-yl]-1,1-dimethyl-prop-2-ynyl]piperidin-4-ol Formula: C27H28ClN5O MolecularWeight: 473.99712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CNC2=C3C=C(C=CC3=C(N=N2)C#CC(C)(C)N4CCC(CC4)O)[N+]#[C-])Cl

Isomeric SMILES

CC1=C(C=C(C=C1)CNC2=C3C=C(C=CC3=C(N=N2)C#CC(C)(C)N4CCC(CC4)O)[N+]#[C-])Cl

InChI

InChI=1S/C27H28ClN5O/c1-18-5-6-19(15-24(18)28)17-30-26-23-16-20(29-4)7-8-22(23)25(31-32-26)9-12-27(2,3)33-13-10-21(34)11-14-33/h5-8,15-16,21,34H,10-11,13-14,17H2,1-3H3,(H,30,32)