3-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-oxidanylidene-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

Systemtic Name: 3-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-oxidanylidene-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide Openeye Name: 3-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide CAS Name: 3-[[4-(2-cyanoethyl)-1-piperazinyl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-4-isoquinolinecarboxamide IUPAC Name: 3-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide Traditional Name: 3-[[4-(2-cyanoethyl)piperazino]methyl]-1-keto-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide Formula: C33H35N5O2 MolecularWeight: 533.6633

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)CCC#N

Isomeric SMILES

CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)CCC#N

InChI

InChI=1S/C33H35N5O2/c1-2-29(25-12-5-3-6-13-25)35-32(39)31-27-16-9-10-17-28(27)33(40)38(26-14-7-4-8-15-26)30(31)24-37-22-20-36(21-23-37)19-11-18-34/h3-10,12-17,29H,2,11,19-24H2,1H3,(H,35,39)/t29-/m0/s1