1-[4-[(3-bromanyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidin-4-ol

Systemtic Name: 1-[4-[(3-bromanyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidin-4-ol Openeye Name: 1-[4-[(3-bromo-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]piperidin-4-ol CAS Name: 1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyano-1-phthalazinyl]-4-piperidinol IUPAC Name: 1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol Traditional Name: 1-[4-[(3-bromo-4-methyl-benzyl)amino]-6-isocyano-phthalazin-1-yl]piperidin-4-ol Formula: C22H22BrN5O MolecularWeight: 452.34698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22BrN5O/c1-14-3-4-15(11-20(14)23)13-25-21-19-12-16(24-2)5-6-18(19)22(27-26-21)28-9-7-17(29)8-10-28/h3-6,11-12,17,29H,7-10,13H2,1H3,(H,25,26)