9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide

Systemtic Name: 9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Openeye Name: 9-[3-butyl-2-(m-tolylmethyl)-1-oxo-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide CAS Name: 9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxo-3-(1-piperazinyl)-4H-isoquinolin-4-yl]-N-ethyl-9-thioxanthenecarboxamide IUPAC Name: 9-[3-butyl-2-[(3-methylphenyl)methyl]-1-oxo-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethylthioxanthene-9-carboxamide Traditional Name: 9-[3-butyl-1-keto-2-(3-methylbenzyl)-3-piperazino-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Formula: C41H46N4O2S MolecularWeight: 658.89454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C(C2=CC=CC=C2C(=O)N1CC3=CC=CC(=C3)C)C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

Isomeric SMILES

CCCCC1(C(C2=CC=CC=C2C(=O)N1CC3=CC=CC(=C3)C)C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

InChI

InChI=1S/C41H46N4O2S/c1-4-6-22-40(44-25-23-42-24-26-44)37(31-16-7-8-17-32(31)38(46)45(40)28-30-15-13-14-29(3)27-30)41(39(47)43-5-2)33-18-9-11-20-35(33)48-36-21-12-10-19-34(36)41/h7-21,27,37,42H,4-6,22-26,28H2,1-3H3,(H,43,47)