2-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]ethanoic acid

Systemtic Name: 2-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]ethanoic acid Openeye Name: 2-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]acetic acid CAS Name: 2-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-2-quinazolinyl]-methylamino]acetic acid IUPAC Name: 2-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyanoquinazolin-2-yl]-methylamino]acetic acid Traditional Name: 2-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]acetic acid Formula: C20H17N5O4 MolecularWeight: 391.38008

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)O)C1=NC2=C(C=C(C=C2)C#N)C(=N1)NCC3=CC4=C(COO4)C=C3

Isomeric SMILES

CN(CC(=O)O)C1=NC2=C(C=C(C=C2)C#N)C(=N1)NCC3=CC4=C(COO4)C=C3

InChI

InChI=1S/C20H17N5O4/c1-25(10-18(26)27)20-23-16-5-3-12(8-21)6-15(16)19(24-20)22-9-13-2-4-14-11-28-29-17(14)7-13/h2-7H,9-11H2,1H3,(H,26,27)(H,22,23,24)