1-[4-[(3-cyanonaphthalen-1-yl)carbonyl-methyl-amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxidanylidenepiperidin-1-yl)piperidine-4-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate; hydrate

Systemtic Name: 1-[4-[(3-cyanonaphthalen-1-yl)carbonyl-methyl-amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxidanylidenepiperidin-1-yl)piperidine-4-carboxamide; 2-oxidanylpropane-1,2,3-tricarboxylate; hydrate Openeye Name: 1-[4-[(3-cyanonaphthalene-1-carbonyl)-methyl-amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxo-1-piperidyl)piperidine-4-carboxamide citrate hydrate CAS Name: 1-[4-[[(3-cyano-1-naphthalenyl)-oxomethyl]-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxo-1-piperidinyl)-4-piperidinecarboxamide; 2-hydroxypropane-1,2,3-tricarboxylate; hydrate IUPAC Name: 1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide; 2-hydroxypropane-1,2,3-tricarboxylate; hydrate Traditional Name: 1-[4-[(3-cyano-1-naphthoyl)-methyl-amino]-3-(3,4-dichlorophenyl)butyl]-4-(2-ketopiperidino)-N,N-dimethyl-isonipecotamide citrate hydrate Formula: C42H48Cl2N5O11-3 MolecularWeight: 869.76342

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C1(CCN(CC1)CCC(CN(C)C(=O)C2=CC(=CC3=CC=CC=C32)C#N)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5=O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O

Isomeric SMILES

CN(C)C(=O)C1(CCN(CC1)CCC(CN(C)C(=O)C2=CC(=CC3=CC=CC=C32)C#N)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5=O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O

InChI

InChI=1S/C36H41Cl2N5O3.C6H8O7.H2O/c1-40(2)35(46)36(43-16-7-6-10-33(43)44)14-18-42(19-15-36)17-13-28(26-11-12-31(37)32(38)22-26)24-41(3)34(45)30-21-25(23-39)20-27-8-4-5-9-29(27)30;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4-5,8-9,11-12,20-22,28H,6-7,10,13-19,24H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/p-3