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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride

C191H308Cl4N34O31 — CID 157430770

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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.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.CN[C@H]1CNCC[C@H]1C.CN[C@H]1CNCC[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(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCN(C(=O)OC(C)(C)C)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]1CCN(c2ncnn3cccc23)C[C@@H]1N(C)c1ncnn2cccc12.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.Cl.Clc1ncnn2cccc12.N#CCC(=O)O
InChIInChI=1S/C20H18O8.C19H22N8.C19H30N2O2.2C17H32N2O4.C15H25N3O3.2C14H22N2.C12H24N2O2.C10H17N3O.C10H18O5.2C7H16N2.C6H4ClN3.C3H3NO2.CH4.3ClH/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;1-14-7-10-25(19-16-6-4-9-27(16)23-13-21-19)11-17(14)24(2)18-15-5-3-8-26(15)22-12-20-18;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;2*1-12-9-10-19(15(21)23-17(5,6)7)11-13(12)18(8)14(20)22-16(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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-6-3-4-9-5-7(6)8-2;7-6-5-2-1-3-10(5)9-4-8-6;4-2-1-3(5)6;;;;/h3-12,19-20H,1-2H3;3-6,8-9,12-14,17H,7,10-11H2,1-2H3;6-10,15,17H,11-14H2,1-5H3;2*12-13H,9-11H2,1-8H3;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;1-6H3;2*6-9H,3-5H2,1-2H3;1-4H;1H2,(H,5,6);1H4;3*1H/t19-,20-;14-,17+;15-,17+;2*12-,13+;11-,12+;2*12-,14+;9-,10+;8-,9+;;2*6-,7+;;;;;;/m1111111111.11....../s1
InChIKeyBQMUJEFWYGJHMT-TWUVXUOJSA-N
MW3718.58 g/mol
LogP30.19
Rot. Bonds31

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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride

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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride (PubChem CID 157430770) has the molecular formula C191H308Cl4N34O31 and a molecular weight of 3718.58 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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride.

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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride
PubChem CID157430770
Molecular FormulaC191H308Cl4N34O31
Molecular Weight3718.58 g/mol
Exact Mass3714.23
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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.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.CN[C@H]1CNCC[C@H]1C.CN[C@H]1CNCC[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(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCN(C(=O)OC(C)(C)C)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]1CCN(c2ncnn3cccc23)C[C@@H]1N(C)c1ncnn2cccc12.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.Cl.Clc1ncnn2cccc12.N#CCC(=O)O
InChIInChI=1S/C20H18O8.C19H22N8.C19H30N2O2.2C17H32N2O4.C15H25N3O3.2C14H22N2.C12H24N2O2.C10H17N3O.C10H18O5.2C7H16N2.C6H4ClN3.C3H3NO2.CH4.3ClH/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;1-14-7-10-25(19-16-6-4-9-27(16)23-13-21-19)11-17(14)24(2)18-15-5-3-8-26(15)22-12-20-18;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;2*1-12-9-10-19(15(21)23-17(5,6)7)11-13(12)18(8)14(20)22-16(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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-6-3-4-9-5-7(6)8-2;7-6-5-2-1-3-10(5)9-4-8-6;4-2-1-3(5)6;;;;/h3-12,19-20H,1-2H3;3-6,8-9,12-14,17H,7,10-11H2,1-2H3;6-10,15,17H,11-14H2,1-5H3;2*12-13H,9-11H2,1-8H3;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;1-6H3;2*6-9H,3-5H2,1-2H3;1-4H;1H2,(H,5,6);1H4;3*1H/t19-,20-;14-,17+;15-,17+;2*12-,13+;11-,12+;2*12-,14+;9-,10+;8-,9+;;2*6-,7+;;;;;;/m1111111111.11....../s1
InChIKeyBQMUJEFWYGJHMT-TWUVXUOJSA-N
XLogP30.19
TPSA726.11 Ų
H-Bond Donors9
H-Bond Acceptors55
Rotatable Bonds31
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003718.58
LogP ≤ 530.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1055

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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

CID 160531198
CID 160531198
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;4-chloropyrrolo[2,1-f][1,2,4]triazine;bis(cis-(1S,2R)-5-benzyl-N,2-dimethylcyclohexan-1-amine);[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;(2,5-dioxopyrrolidin-1-yl) 2-cyanoacetate;methanol;N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-[(3R,4R)-4-methyl-3-[methyl(pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 161893168
lithium;(2S)-2-aminobutanenitrile;benzyl carbonochloridate;benzyl 4-[4-[[5-chloro-4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-(4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;4-[5-chloro-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;N,N-diethylethanamine;methanol;methyl 4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide
CID 167532870

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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride?
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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride (CID 157430770) 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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride.
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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride?
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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.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.CN[C@H]1CNCC[C@H]1C.CN[C@H]1CNCC[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(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)OC(C)(C)C.C[C@@H]1CCN(C(=O)OC(C)(C)C)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]1CCN(c2ncnn3cccc23)C[C@@H]1N(C)c1ncnn2cccc12.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.Cl.Clc1ncnn2cccc12.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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride?
The InChIKey is BQMUJEFWYGJHMT-TWUVXUOJSA-N. The full InChI is InChI=1S/C20H18O8.C19H22N8.C19H30N2O2.2C17H32N2O4.C15H25N3O3.2C14H22N2.C12H24N2O2.C10H17N3O.C10H18O5.2C7H16N2.C6H4ClN3.C3H3NO2.CH4.3ClH/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;1-14-7-10-25(19-16-6-4-9-27(16)23-13-21-19)11-17(14)24(2)18-15-5-3-8-26(15)22-12-20-18;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;2*1-12-9-10-19(15(21)23-17(5,6)7)11-13(12)18(8)14(20)22-16(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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-6-3-4-9-5-7(6)8-2;7-6-5-2-1-3-10(5)9-4-8-6;4-2-1-3(5)6;;;;/h3-12,19-20H,1-2H3;3-6,8-9,12-14,17H,7,10-11H2,1-2H3;6-10,15,17H,11-14H2,1-5H3;2*12-13H,9-11H2,1-8H3;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;1-6H3;2*6-9H,3-5H2,1-2H3;1-4H;1H2,(H,5,6);1H4;3*1H/t19-,20-;14-,17+;15-,17+;2*12-,13+;11-,12+;2*12-,14+;9-,10+;8-,9+;;2*6-,7+;;;;;;/m1111111111.11....../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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride?
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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride has a molecular weight of 3718.58 g/mol, XLogP of 30.19, 31 rotatable bonds, 9 hydrogen bond donors, and 55 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;bis(tert-butyl (3R,4R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate);tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloropyrrolo[2,1-f][1,2,4]triazine;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;bis((3R,4R)-N,4-dimethylpiperidin-3-amine);methane;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;N-methyl-N-[(3R,4R)-4-methyl-1-pyrrolo[2,1-f][1,2,4]triazin-4-ylpiperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;trihydrochloride is sourced from PubChem (CID 157430770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).