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

Systemtic Name: 3-[1-azanyl-7-[2-[(1-pyridin-4-ylpiperidin-4-yl)carbonylamino]ethoxy]isoquinolin-6-yl]propanoic acid Openeye Name: 3-[1-amino-7-[2-[[1-(4-pyridyl)piperidine-4-carbonyl]amino]ethoxy]-6-isoquinolyl]propanoic acid CAS Name: 3-[1-amino-7-[2-[[oxo-(1-pyridin-4-yl-4-piperidinyl)methyl]amino]ethoxy]-6-isoquinolinyl]propanoic acid IUPAC Name: 3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]propanoic acid Traditional Name: 3-[1-amino-7-[2-[[1-(4-pyridyl)isonipecotoyl]amino]ethoxy]-6-isoquinolyl]propionic acid Formula: C25H29N5O4 MolecularWeight: 463.52886

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H29N5O4/c26-24-21-16-22(19(1-2-23(31)32)15-18(21)3-10-28-24)34-14-11-29-25(33)17-6-12-30(13-7-17)20-4-8-27-9-5-20/h3-5,8-10,15-17H,1-2,6-7,11-14H2,(H2,26,28)(H,29,33)(H,31,32)