2-[[2-(azepan-1-yl)-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]-3-[4-[(3-phenylisoquinolin-1-yl)amino]phenyl]propanoic acid

Systemtic Name: 2-[[2-(azepan-1-yl)-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]-3-[4-[(3-phenylisoquinolin-1-yl)amino]phenyl]propanoic acid Openeye Name: 2-[[2-(azepan-1-yl)-3,4-dioxo-cyclobuten-1-yl]amino]-3-[4-[(3-phenyl-1-isoquinolyl)amino]phenyl]propanoic acid CAS Name: 2-[[2-(1-azepanyl)-3,4-dioxo-1-cyclobutenyl]amino]-3-[4-[(3-phenyl-1-isoquinolinyl)amino]phenyl]propanoic acid IUPAC Name: 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-phenylisoquinolin-1-yl)amino]phenyl]propanoic acid Traditional Name: 2-[[2-(azepan-1-yl)-3,4-diketo-cyclobuten-1-yl]amino]-3-[4-[(3-phenyl-1-isoquinolyl)amino]phenyl]propionic acid Formula: C34H32N4O4 MolecularWeight: 560.64228

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C(=O)C2=O)NC(CC3=CC=C(C=C3)NC4=NC(=CC5=CC=CC=C54)C6=CC=CC=C6)C(=O)O

Isomeric SMILES

C1CCCN(CC1)C2=C(C(=O)C2=O)NC(CC3=CC=C(C=C3)NC4=NC(=CC5=CC=CC=C54)C6=CC=CC=C6)C(=O)O

InChI

InChI=1S/C34H32N4O4/c39-31-29(30(32(31)40)38-18-8-1-2-9-19-38)36-28(34(41)42)20-22-14-16-25(17-15-22)35-33-26-13-7-6-12-24(26)21-27(37-33)23-10-4-3-5-11-23/h3-7,10-17,21,28,36H,1-2,8-9,18-20H2,(H,35,37)(H,41,42)