N-[(3-chloranyl-4-methyl-phenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-yl-but-1-ynyl)phthalazin-1-amine

Systemtic Name: N-[(3-chloranyl-4-methyl-phenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-yl-but-1-ynyl)phthalazin-1-amine Openeye Name: N-[(3-chloro-4-methyl-phenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-yl-but-1-ynyl)phthalazin-1-amine CAS Name: N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-[3-methyl-3-(1-pyrrolidinyl)but-1-ynyl]-1-phthalazinamine IUPAC Name: N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine Traditional Name: (3-chloro-4-methyl-benzyl)-[7-isocyano-4-(3-methyl-3-pyrrolidino-but-1-ynyl)phthalazin-1-yl]amine Formula: C26H26ClN5 MolecularWeight: 443.97114

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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)N4CCCC4)[N+]#[C-])Cl

Isomeric SMILES

CC1=C(C=C(C=C1)CNC2=C3C=C(C=CC3=C(N=N2)C#CC(C)(C)N4CCCC4)[N+]#[C-])Cl

InChI

InChI=1S/C26H26ClN5/c1-18-7-8-19(15-23(18)27)17-29-25-22-16-20(28-4)9-10-21(22)24(30-31-25)11-12-26(2,3)32-13-5-6-14-32/h7-10,15-16H,5-6,13-14,17H2,1-3H3,(H,29,31)