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

Systemtic Name: 4-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]butanoic acid Openeye Name: 4-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]butanoic acid CAS Name: 4-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-2-quinazolinyl]-methylamino]butanoic acid IUPAC Name: 4-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyanoquinazolin-2-yl]-methylamino]butanoic acid Traditional Name: 4-[[4-(3H-1,2-benzodioxol-6-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]butyric acid Formula: C22H21N5O4 MolecularWeight: 419.43324

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N5O4/c1-27(8-2-3-20(28)29)22-25-18-7-5-14(11-23)9-17(18)21(26-22)24-12-15-4-6-16-13-30-31-19(16)10-15/h4-7,9-10H,2-3,8,12-13H2,1H3,(H,28,29)(H,24,25,26)