3-[4-[3-(1-azanyl-3,4-dihydroisoquinolin-6-yl)-2-oxidanylidene-imidazolidin-1-yl]phenyl]propanoic acid

Systemtic Name: 3-[4-[3-(1-azanyl-3,4-dihydroisoquinolin-6-yl)-2-oxidanylidene-imidazolidin-1-yl]phenyl]propanoic acid Openeye Name: 3-[4-[3-(1-amino-3,4-dihydroisoquinolin-6-yl)-2-oxo-imidazolidin-1-yl]phenyl]propanoic acid CAS Name: 3-[4-[3-(1-amino-3,4-dihydroisoquinolin-6-yl)-2-oxo-1-imidazolidinyl]phenyl]propanoic acid IUPAC Name: 3-[4-[3-(1-amino-3,4-dihydroisoquinolin-6-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid Traditional Name: 3-[4-[3-(1-amino-3,4-dihydroisoquinolin-6-yl)-2-keto-imidazolidin-1-yl]phenyl]propionic acid Formula: C21H22N4O3 MolecularWeight: 378.42438

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Descriptors Computed from Structure

Canonical SMILES:

C1CN=C(C2=C1C=C(C=C2)N3CCN(C3=O)C4=CC=C(C=C4)CCC(=O)O)N

Isomeric SMILES

C1CN=C(C2=C1C=C(C=C2)N3CCN(C3=O)C4=CC=C(C=C4)CCC(=O)O)N

InChI

InChI=1S/C21H22N4O3/c22-20-18-7-6-17(13-15(18)9-10-23-20)25-12-11-24(21(25)28)16-4-1-14(2-5-16)3-8-19(26)27/h1-2,4-7,13H,3,8-12H2,(H2,22,23)(H,26,27)