4-butyl-3-cyano-2-ethyl-N-methyl-6-(2-methylsulfinylphenyl)-5-piperidin-1-yl-naphthalene-1-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 4-butyl-3-cyano-2-ethyl-N-methyl-6-(2-methylsulfinylphenyl)-5-piperidin-1-yl-naphthalene-1-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 4-butyl-3-cyano-2-ethyl-N-methyl-6-(2-methylsulfinylphenyl)-5-(1-piperidyl)naphthalene-1-carboxamide citrate CAS Name: 4-butyl-3-cyano-2-ethyl-N-methyl-6-(2-methylsulfinylphenyl)-5-(1-piperidinyl)-1-naphthalenecarboxamide; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: 4-butyl-3-cyano-2-ethyl-N-methyl-6-(2-methylsulfinylphenyl)-5-piperidin-1-ylnaphthalene-1-carboxamide; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 4-butyl-3-cyano-2-ethyl-N-methyl-6-(2-methylsulfinylphenyl)-5-piperidino-1-naphthamide citrate Formula: C37H42N3O9S-3 MolecularWeight: 704.80908

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C2=C1C(=C(C=C2)C3=CC=CC=C3S(=O)C)N4CCCCC4)C(=O)NC)CC)C#N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCCCC1=C(C(=C(C2=C1C(=C(C=C2)C3=CC=CC=C3S(=O)C)N4CCCCC4)C(=O)NC)CC)C#N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C31H37N3O2S.C6H8O7/c1-5-7-13-23-26(20-32)21(6-2)29(31(35)33-3)25-17-16-24(22-14-9-10-15-27(22)37(4)36)30(28(23)25)34-18-11-8-12-19-34;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,14-17H,5-8,11-13,18-19H2,1-4H3,(H,33,35);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3