(E)-3-[6-[4-(2-azanylpropan-2-yl)phenyl]isoquinolin-5-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[6-[4-(2-azanylpropan-2-yl)phenyl]isoquinolin-5-yl]prop-2-enoic acid Openeye Name: (E)-3-[6-[4-(1-amino-1-methyl-ethyl)phenyl]-5-isoquinolyl]prop-2-enoic acid CAS Name: (E)-3-[6-[4-(2-aminopropan-2-yl)phenyl]-5-isoquinolinyl]-2-propenoic acid IUPAC Name: (E)-3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]prop-2-enoic acid Traditional Name: (E)-3-[6-[4-(1-amino-1-methyl-ethyl)phenyl]-5-isoquinolyl]acrylic acid Formula: C21H20N2O2 MolecularWeight: 332.3957

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC=C(C=C1)C2=C(C3=C(C=C2)C=NC=C3)C=CC(=O)O)N

Isomeric SMILES

CC(C)(C1=CC=C(C=C1)C2=C(C3=C(C=C2)C=NC=C3)/C=C/C(=O)O)N

InChI

InChI=1S/C21H20N2O2/c1-21(2,22)16-6-3-14(4-7-16)17-8-5-15-13-23-12-11-18(15)19(17)9-10-20(24)25/h3-13H,22H2,1-2H3,(H,24,25)/b10-9+