tert-butyl (2R)-1-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylpiperidine-2-carboxylate

Systemtic Name: tert-butyl (2R)-1-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylpiperidine-2-carboxylate Openeye Name: tert-butyl (2R)-1-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]piperidine-2-carboxylate CAS Name: (2R)-1-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl]-2-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylate Traditional Name: (2R)-1-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]pipecolinic acid tert-butyl ester Formula: C20H26ClN5O4S MolecularWeight: 467.96954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1CCCCN1S(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)[C@H]1CCCCN1S(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C20H26ClN5O4S/c1-20(2,3)30-18(27)16-6-4-5-9-26(16)31(28,29)12-7-8-13-14(10-12)17(25-19(22)23)24-11-15(13)21/h7-8,10-11,16H,4-6,9H2,1-3H3,(H4,22,23,24,25)/t16-/m1/s1