3-[4-[[(E)-3-(1-azanylisoquinolin-6-yl)prop-2-enoyl]-methyl-amino]piperidin-1-yl]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[4-[[(E)-3-(1-azanylisoquinolin-6-yl)prop-2-enoyl]-methyl-amino]piperidin-1-yl]-3-oxidanylidene-propanoic acid Openeye Name: 3-[4-[[(E)-3-(1-amino-6-isoquinolyl)prop-2-enoyl]-methyl-amino]-1-piperidyl]-3-oxo-propanoic acid CAS Name: 3-[4-[[(E)-3-(1-amino-6-isoquinolinyl)-1-oxoprop-2-enyl]-methylamino]-1-piperidinyl]-3-oxopropanoic acid IUPAC Name: 3-[4-[[(E)-3-(1-aminoisoquinolin-6-yl)prop-2-enoyl]-methylamino]piperidin-1-yl]-3-oxopropanoic acid Traditional Name: 3-[4-[[(E)-3-(1-amino-6-isoquinolyl)acryloyl]-methyl-amino]piperidino]-3-keto-propionic acid Formula: C21H24N4O4 MolecularWeight: 396.43966

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCN(CC1)C(=O)CC(=O)O)C(=O)C=CC2=CC3=C(C=C2)C(=NC=C3)N

Isomeric SMILES

CN(C1CCN(CC1)C(=O)CC(=O)O)C(=O)/C=C/C2=CC3=C(C=C2)C(=NC=C3)N

InChI

InChI=1S/C21H24N4O4/c1-24(16-7-10-25(11-8-16)19(27)13-20(28)29)18(26)5-3-14-2-4-17-15(12-14)6-9-23-21(17)22/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H2,22,23)(H,28,29)/b5-3+