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

Systemtic Name: tert-butyl 1-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonylpyrrolidine-2-carboxylate Openeye Name: tert-butyl 1-(4-chloro-1-guanidino-isoquinoline-7-carbonyl)pyrrolidine-2-carboxylate CAS Name: 1-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]-oxomethyl]-2-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]pyrrolidine-2-carboxylate Traditional Name: 1-(4-chloro-1-guanidino-isoquinoline-7-carbonyl)pyrrolidine-2-carboxylic acid tert-butyl ester Formula: C20H24ClN5O3 MolecularWeight: 417.88926

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1CCCN1C(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)C1CCCN1C(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C20H24ClN5O3/c1-20(2,3)29-18(28)15-5-4-8-26(15)17(27)11-6-7-12-13(9-11)16(25-19(22)23)24-10-14(12)21/h6-7,9-10,15H,4-5,8H2,1-3H3,(H4,22,23,24,25)