2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonylamino]-3-methyl-butanoic acid

Systemtic Name: 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonylamino]-3-methyl-butanoic acid Openeye Name: 2-[(4-chloro-1-guanidino-isoquinoline-7-carbonyl)amino]-3-methyl-butanoic acid CAS Name: 2-[[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]-oxomethyl]amino]-3-methylbutanoic acid IUPAC Name: 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[(4-chloro-1-guanidino-isoquinoline-7-carbonyl)amino]-3-methyl-butyric acid Formula: C16H18ClN5O3 MolecularWeight: 363.79882

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H18ClN5O3/c1-7(2)12(15(24)25)21-14(23)8-3-4-9-10(5-8)13(22-16(18)19)20-6-11(9)17/h3-7,12H,1-2H3,(H,21,23)(H,24,25)(H4,18,19,20,22)