1-[4-[[3,4-bis(oxidanyl)phenyl]methylamino]-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-[[3,4-bis(oxidanyl)phenyl]methylamino]-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-chloro-4-[(3,4-dihydroxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-chloro-4-[(3,4-dihydroxyphenyl)methylamino]-2-quinazolinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-chloro-4-[(3,4-dihydroxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-chloro-4-(protocatechuylamino)quinazolin-2-yl]isonipecotic acid Formula: C21H21ClN4O4 MolecularWeight: 428.86884

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC(=C(C=C4)O)O

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC(=C(C=C4)O)O

InChI

InChI=1S/C21H21ClN4O4/c22-14-2-3-16-15(10-14)19(23-11-12-1-4-17(27)18(28)9-12)25-21(24-16)26-7-5-13(6-8-26)20(29)30/h1-4,9-10,13,27-28H,5-8,11H2,(H,29,30)(H,23,24,25)