2-[4-[(6-bromanyl-4-phenyl-3-propanoyl-1H-isoquinolin-2-yl)carbonyl]phenyl]carbonylpiperazine-1-carboxylic acid

Systemtic Name: 2-[4-[(6-bromanyl-4-phenyl-3-propanoyl-1H-isoquinolin-2-yl)carbonyl]phenyl]carbonylpiperazine-1-carboxylic acid Openeye Name: 2-[4-(6-bromo-4-phenyl-3-propanoyl-1H-isoquinoline-2-carbonyl)benzoyl]piperazine-1-carboxylic acid CAS Name: 2-[[4-[[6-bromo-3-(1-oxopropyl)-4-phenyl-1H-isoquinolin-2-yl]-oxomethyl]phenyl]-oxomethyl]-1-piperazinecarboxylic acid IUPAC Name: 2-[4-(6-bromo-4-phenyl-3-propanoyl-1H-isoquinoline-2-carbonyl)benzoyl]piperazine-1-carboxylic acid Traditional Name: 2-[4-(6-bromo-4-phenyl-3-propionyl-1H-isoquinoline-2-carbonyl)benzoyl]piperazine-1-carboxylic acid Formula: C31H28BrN3O5 MolecularWeight: 602.47512

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)C(=O)C4CNCCN4C(=O)O)C=CC(=C2)Br)C5=CC=CC=C5

Isomeric SMILES

CCC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)C(=O)C4CNCCN4C(=O)O)C=CC(=C2)Br)C5=CC=CC=C5

InChI

InChI=1S/C31H28BrN3O5/c1-2-26(36)28-27(19-6-4-3-5-7-19)24-16-23(32)13-12-22(24)18-35(28)30(38)21-10-8-20(9-11-21)29(37)25-17-33-14-15-34(25)31(39)40/h3-13,16,25,33H,2,14-15,17-18H2,1H3,(H,39,40)