bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride

C107H163Cl2N15O18 — CID 160991220

IUPACbis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride
SMILESCN[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCNC[C@@H]1N(C)C(=O)OC(C)(C)C.Cc1ccc(C(=O)O[C@@H](OC=O)[C@H](OC=O)OC(=O)c2ccc(C)cc2)cc1.Cl.Cl.N#CCC(=O)O
InChIInChI=1S/C20H18O8.C19H30N2O2.C15H25N3O3.2C14H22N2.C12H24N2O2.C10H17N3O.C3H3NO2.2ClH/c1-13-3-7-15(8-4-13)17(23)27-19(25-11-21)20(26-12-22)28-18(24)16-9-5-14(2)6-10-16;1-15-11-12-21(13-16-9-7-6-8-10-16)14-17(15)20(5)18(22)23-19(2,3)4;1-11-7-9-18(13(19)6-8-16)10-12(11)17(5)14(20)21-15(2,3)4;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-9-6-7-13-8-10(9)14(5)11(15)16-12(2,3)4;1-8-4-6-13(7-9(8)12-2)10(14)3-5-11;4-2-1-3(5)6;;/h3-12,19-20H,1-2H3;6-10,15,17H,11-14H2,1-5H3;11-12H,6-7,9-10H2,1-5H3;2*3-7,12,14-15H,8-11H2,1-2H3;9-10,13H,6-8H2,1-5H3;8-9,12H,3-4,6-7H2,1-2H3;1H2,(H,5,6);2*1H/t19-,20-;15-,17+;11-,12+;2*12-,14+;9-,10+;8-,9+;;;/m1111111.../s1
InChIKeyTUQQLNNESCINQT-IMRTXJHUSA-N
MW2018.47 g/mol
LogP15.35
Rot. Bonds24

About bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride

bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride (PubChem CID 160991220) has the molecular formula C107H163Cl2N15O18 and a molecular weight of 2018.47 g/mol. Its IUPAC name is bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride.

Molecular Properties

Compound Namebis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride
PubChem CID160991220
Molecular FormulaC107H163Cl2N15O18
Molecular Weight2018.47 g/mol
Exact Mass2016.17
IUPAC Namebis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride
SMILESCN[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCNC[C@@H]1N(C)C(=O)OC(C)(C)C.Cc1ccc(C(=O)O[C@@H](OC=O)[C@H](OC=O)OC(=O)c2ccc(C)cc2)cc1.Cl.Cl.N#CCC(=O)O
InChIInChI=1S/C20H18O8.C19H30N2O2.C15H25N3O3.2C14H22N2.C12H24N2O2.C10H17N3O.C3H3NO2.2ClH/c1-13-3-7-15(8-4-13)17(23)27-19(25-11-21)20(26-12-22)28-18(24)16-9-5-14(2)6-10-16;1-15-11-12-21(13-16-9-7-6-8-10-16)14-17(15)20(5)18(22)23-19(2,3)4;1-11-7-9-18(13(19)6-8-16)10-12(11)17(5)14(20)21-15(2,3)4;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-9-6-7-13-8-10(9)14(5)11(15)16-12(2,3)4;1-8-4-6-13(7-9(8)12-2)10(14)3-5-11;4-2-1-3(5)6;;/h3-12,19-20H,1-2H3;6-10,15,17H,11-14H2,1-5H3;11-12H,6-7,9-10H2,1-5H3;2*3-7,12,14-15H,8-11H2,1-2H3;9-10,13H,6-8H2,1-5H3;8-9,12H,3-4,6-7H2,1-2H3;1H2,(H,5,6);2*1H/t19-,20-;15-,17+;11-,12+;2*12-,14+;9-,10+;8-,9+;;;/m1111111.../s1
InChIKeyTUQQLNNESCINQT-IMRTXJHUSA-N
XLogP15.35
TPSA400.95 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002018.47
LogP ≤ 515.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride?
The IUPAC name of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride (CID 160991220) is bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride.
What is the SMILES notation for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride?
The canonical SMILES for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride is CN[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCNC[C@@H]1N(C)C(=O)OC(C)(C)C.Cc1ccc(C(=O)O[C@@H](OC=O)[C@H](OC=O)OC(=O)c2ccc(C)cc2)cc1.Cl.Cl.N#CCC(=O)O.
What is the InChIKey of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride?
The InChIKey is TUQQLNNESCINQT-IMRTXJHUSA-N. The full InChI is InChI=1S/C20H18O8.C19H30N2O2.C15H25N3O3.2C14H22N2.C12H24N2O2.C10H17N3O.C3H3NO2.2ClH/c1-13-3-7-15(8-4-13)17(23)27-19(25-11-21)20(26-12-22)28-18(24)16-9-5-14(2)6-10-16;1-15-11-12-21(13-16-9-7-6-8-10-16)14-17(15)20(5)18(22)23-19(2,3)4;1-11-7-9-18(13(19)6-8-16)10-12(11)17(5)14(20)21-15(2,3)4;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-9-6-7-13-8-10(9)14(5)11(15)16-12(2,3)4;1-8-4-6-13(7-9(8)12-2)10(14)3-5-11;4-2-1-3(5)6;;/h3-12,19-20H,1-2H3;6-10,15,17H,11-14H2,1-5H3;11-12H,6-7,9-10H2,1-5H3;2*3-7,12,14-15H,8-11H2,1-2H3;9-10,13H,6-8H2,1-5H3;8-9,12H,3-4,6-7H2,1-2H3;1H2,(H,5,6);2*1H/t19-,20-;15-,17+;11-,12+;2*12-,14+;9-,10+;8-,9+;;;/m1111111.../s1.
What are the key properties of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride?
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride has a molecular weight of 2018.47 g/mol, XLogP of 15.35, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride is sourced from PubChem (CID 160991220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).