3-[1-azanyl-7-[2-[(1-pyridin-4-ylpiperidin-4-yl)carbonylamino]ethoxy]isoquinolin-6-yl]-2-oxidanylidene-propanoic acid

Systemtic Name: 3-[1-azanyl-7-[2-[(1-pyridin-4-ylpiperidin-4-yl)carbonylamino]ethoxy]isoquinolin-6-yl]-2-oxidanylidene-propanoic acid Openeye Name: 3-[1-amino-7-[2-[[1-(4-pyridyl)piperidine-4-carbonyl]amino]ethoxy]-6-isoquinolyl]-2-oxo-propanoic acid CAS Name: 3-[1-amino-7-[2-[[oxo-(1-pyridin-4-yl-4-piperidinyl)methyl]amino]ethoxy]-6-isoquinolinyl]-2-oxopropanoic acid IUPAC Name: 3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]-2-oxopropanoic acid Traditional Name: 3-[1-amino-7-[2-[[1-(4-pyridyl)isonipecotoyl]amino]ethoxy]-6-isoquinolyl]-2-keto-propionic acid Formula: C25H27N5O5 MolecularWeight: 477.51238

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)NCCOC2=C(C=C3C=CN=C(C3=C2)N)CC(=O)C(=O)O)C4=CC=NC=C4

Isomeric SMILES

C1CN(CCC1C(=O)NCCOC2=C(C=C3C=CN=C(C3=C2)N)CC(=O)C(=O)O)C4=CC=NC=C4

InChI

InChI=1S/C25H27N5O5/c26-23-20-15-22(18(14-21(31)25(33)34)13-17(20)1-8-28-23)35-12-9-29-24(32)16-4-10-30(11-5-16)19-2-6-27-7-3-19/h1-3,6-8,13,15-16H,4-5,9-12,14H2,(H2,26,28)(H,29,32)(H,33,34)