tert-butyl 1-[1-[bis(azanyl)methylideneamino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylate

Systemtic Name: tert-butyl 1-[1-[bis(azanyl)methylideneamino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylate Openeye Name: tert-butyl 1-[(1-guanidino-7-isoquinolyl)sulfonyl]pyrrolidine-2-carboxylate CAS Name: 1-[[1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl]-2-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylate Traditional Name: 1-[(1-guanidino-7-isoquinolyl)sulfonyl]pyrrolidine-2-carboxylic acid tert-butyl ester Formula: C19H25N5O4S MolecularWeight: 419.4979

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1CCCN1S(=O)(=O)C2=CC3=C(C=C2)C=CN=C3N=C(N)N

Isomeric SMILES

CC(C)(C)OC(=O)C1CCCN1S(=O)(=O)C2=CC3=C(C=C2)C=CN=C3N=C(N)N

InChI

InChI=1S/C19H25N5O4S/c1-19(2,3)28-17(25)15-5-4-10-24(15)29(26,27)13-7-6-12-8-9-22-16(14(12)11-13)23-18(20)21/h6-9,11,15H,4-5,10H2,1-3H3,(H4,20,21,22,23)