1-[4-[(3-cyanonaphthalen-1-yl)carbonyl-methyl-amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-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-methyl-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-methyl-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-methyl-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-methyl-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-methyl-isonipecotamide citrate hydrate Formula: C41H46Cl2N5O11-3 MolecularWeight: 855.73684

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=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

CNC(=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/C35H39Cl2N5O3.C6H8O7.H2O/c1-39-34(45)35(42-15-6-5-9-32(42)43)13-17-41(18-14-35)16-12-27(25-10-11-30(36)31(37)21-25)23-40(2)33(44)29-20-24(22-38)19-26-7-3-4-8-28(26)29;7-3(8)1-6(13,5(11)12)2-4(9)10;/h3-4,7-8,10-11,19-21,27H,5-6,9,12-18,23H2,1-2H3,(H,39,45);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/p-3