tritert-butyl 12-[(8-oxidanylquinolin-5-yl)methyl]-1,4,8,12-tetrazacyclopentadecane-1,4,8-tricarboxylate

Systemtic Name: tritert-butyl 12-[(8-oxidanylquinolin-5-yl)methyl]-1,4,8,12-tetrazacyclopentadecane-1,4,8-tricarboxylate Openeye Name: tritert-butyl 12-[(8-hydroxy-5-quinolyl)methyl]-1,4,8,12-tetrazacyclopentadecane-1,4,8-tricarboxylate CAS Name: 12-[(8-hydroxy-5-quinolinyl)methyl]-1,4,8,12-tetrazacyclopentadecane-1,4,8-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 12-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,12-tetrazacyclopentadecane-1,4,8-tricarboxylate Traditional Name: 12-[(8-hydroxy-5-quinolyl)methyl]-1,4,8,12-tetrazacyclopentadecane-1,4,8-tricarboxylic acid tritert-butyl ester Formula: C36H57N5O7 MolecularWeight: 671.86708

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CCCN(CCN(CCC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=C3C=CC=NC3=C(C=C2)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CCCN(CCN(CCC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=C3C=CC=NC3=C(C=C2)O

InChI

InChI=1S/C36H57N5O7/c1-34(2,3)46-31(43)39-20-11-18-38(26-27-15-16-29(42)30-28(27)14-10-17-37-30)19-12-21-40(32(44)47-35(4,5)6)24-25-41(23-13-22-39)33(45)48-36(7,8)9/h10,14-17,42H,11-13,18-26H2,1-9H3