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

Systemtic Name: 1-[4-[(3-chloranyl-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]pyrrolidin-3-ol Openeye Name: 1-[4-[(3-chloro-4-methyl-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]pyrrolidin-3-ol CAS Name: 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyano-1-phthalazinyl]-3-pyrrolidinol IUPAC Name: 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-ol Traditional Name: 1-[4-[(3-chloro-4-methyl-benzyl)amino]-6-isocyano-phthalazin-1-yl]pyrrolidin-3-ol Formula: C21H20ClN5O MolecularWeight: 393.8694

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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(C4)O)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])N4CCC(C4)O)Cl

InChI

InChI=1S/C21H20ClN5O/c1-13-3-4-14(9-19(13)22)11-24-20-18-10-15(23-2)5-6-17(18)21(26-25-20)27-8-7-16(28)12-27/h3-6,9-10,16,28H,7-8,11-12H2,1H3,(H,24,25)