tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonyl-phenyl-amino]ethanoate

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonyl-phenyl-amino]ethanoate Openeye Name: tert-butyl 2-(N-(4-chloro-1-guanidino-isoquinoline-7-carbonyl)anilino)acetate CAS Name: 2-(N-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]-oxomethyl]anilino)acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]anilino)acetate Traditional Name: 2-(N-(4-chloro-1-guanidino-isoquinoline-7-carbonyl)anilino)acetic acid tert-butyl ester Formula: C23H24ClN5O3 MolecularWeight: 453.92136

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)CN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C23H24ClN5O3/c1-23(2,3)32-19(30)13-29(15-7-5-4-6-8-15)21(31)14-9-10-16-17(11-14)20(28-22(25)26)27-12-18(16)24/h4-12H,13H2,1-3H3,(H4,25,26,27,28)