tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonylamino]-4-methyl-pentanoate

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonylamino]-4-methyl-pentanoate Openeye Name: tert-butyl 2-[(4-chloro-1-guanidino-isoquinoline-7-carbonyl)amino]-4-methyl-pentanoate CAS Name: 2-[[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]-oxomethyl]amino]-4-methylpentanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]-4-methylpentanoate Traditional Name: 2-[(4-chloro-1-guanidino-isoquinoline-7-carbonyl)amino]-4-methyl-valeric acid tert-butyl ester Formula: C21H28ClN5O3 MolecularWeight: 433.93172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl

Isomeric SMILES

CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl

InChI

InChI=1S/C21H28ClN5O3/c1-11(2)8-16(19(29)30-21(3,4)5)26-18(28)12-6-7-13-14(9-12)17(27-20(23)24)25-10-15(13)22/h6-7,9-11,16H,8H2,1-5H3,(H,26,28)(H4,23,24,25,27)