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

Systemtic Name: 4-(3-azanyl-3-methyl-but-1-ynyl)-N-[(3-chloranyl-4-methoxy-phenyl)methyl]-7-isocyano-phthalazin-1-amine Openeye Name: 4-(3-amino-3-methyl-but-1-ynyl)-N-[(3-chloro-4-methoxy-phenyl)methyl]-7-isocyano-phthalazin-1-amine CAS Name: 4-(3-amino-3-methylbut-1-ynyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-1-phthalazinamine IUPAC Name: 4-(3-amino-3-methylbut-1-ynyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine Traditional Name: [4-(3-amino-3-methyl-but-1-ynyl)-7-isocyano-phthalazin-1-yl]-(3-chloro-4-methoxy-benzyl)amine Formula: C22H20ClN5O MolecularWeight: 405.8801

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=C2C=CC(=CC2=C(N=N1)NCC3=CC(=C(C=C3)OC)Cl)[N+]#[C-])N

Isomeric SMILES

CC(C)(C#CC1=C2C=CC(=CC2=C(N=N1)NCC3=CC(=C(C=C3)OC)Cl)[N+]#[C-])N

InChI

InChI=1S/C22H20ClN5O/c1-22(2,24)10-9-19-16-7-6-15(25-3)12-17(16)21(28-27-19)26-13-14-5-8-20(29-4)18(23)11-14/h5-8,11-12H,13,24H2,1-2,4H3,(H,26,28)