bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride

C134H164Cl5N15O27 — CID 159441479

IUPACbis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride
SMILESCC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.CN.CNC(=O)C[n+]1ccccc1.CNC(=O)C[n+]1ccccc1.COC(=O)CCl.COC(=O)C[n+]1ccccc1.O=C(/C=C/c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(/C=C/c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(Cl)OCc1ccccc1.O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C1CCNCC1.O=Cc1ccncc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C21H22N2O3.2C15H19NO3.C14H17NO4.C8H7ClO2.2C8H10N2O.C8H10NO2.C6H11NO2.C6H5NO.C3H5ClO2.CH5N.3ClH/c2*24-20(7-6-17-8-12-22-13-9-17)19-10-14-23(15-11-19)21(25)26-16-18-4-2-1-3-5-18;2*1-12(17)14-7-9-16(10-8-14)15(18)19-11-13-5-3-2-4-6-13;16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11;9-8(10)11-6-7-4-2-1-3-5-7;2*1-9-8(11)7-10-5-3-2-4-6-10;1-11-8(10)7-9-5-3-2-4-6-9;8-6(9)5-1-3-7-4-2-5;8-5-6-1-3-7-4-2-6;1-6-3(5)2-4;1-2;;;/h2*1-9,12-13,19H,10-11,14-16H2;2*2-6,14H,7-11H2,1H3;1-5,12H,6-10H2,(H,16,17);1-5H,6H2;3*2-6H,7H2,1H3;5,7H,1-4H2,(H,8,9);1-5H;2H2,1H3;2H2,1H3;3*1H/q;;;;;;;;+1;;;;;;;/p-1/b2*7-6+;;;;;;;;;;;;;;
InChIKeyUOKQZBAPUONCTA-BGIAOBTLSA-M
MW2594.13 g/mol
LogP8.89
Rot. Bonds30

About bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride

bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride (PubChem CID 159441479) has the molecular formula C134H164Cl5N15O27 and a molecular weight of 2594.13 g/mol. Its IUPAC name is bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride.

Molecular Properties

Compound Namebis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride
PubChem CID159441479
Molecular FormulaC134H164Cl5N15O27
Molecular Weight2594.13 g/mol
Exact Mass2590.04
IUPAC Namebis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride
SMILESCC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.CN.CNC(=O)C[n+]1ccccc1.CNC(=O)C[n+]1ccccc1.COC(=O)CCl.COC(=O)C[n+]1ccccc1.O=C(/C=C/c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(/C=C/c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(Cl)OCc1ccccc1.O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C1CCNCC1.O=Cc1ccncc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C21H22N2O3.2C15H19NO3.C14H17NO4.C8H7ClO2.2C8H10N2O.C8H10NO2.C6H11NO2.C6H5NO.C3H5ClO2.CH5N.3ClH/c2*24-20(7-6-17-8-12-22-13-9-17)19-10-14-23(15-11-19)21(25)26-16-18-4-2-1-3-5-18;2*1-12(17)14-7-9-16(10-8-14)15(18)19-11-13-5-3-2-4-6-13;16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11;9-8(10)11-6-7-4-2-1-3-5-7;2*1-9-8(11)7-10-5-3-2-4-6-10;1-11-8(10)7-9-5-3-2-4-6-9;8-6(9)5-1-3-7-4-2-5;8-5-6-1-3-7-4-2-6;1-6-3(5)2-4;1-2;;;/h2*1-9,12-13,19H,10-11,14-16H2;2*2-6,14H,7-11H2,1H3;1-5,12H,6-10H2,(H,16,17);1-5H,6H2;3*2-6H,7H2,1H3;5,7H,1-4H2,(H,8,9);1-5H;2H2,1H3;2H2,1H3;3*1H/q;;;;;;;;+1;;;;;;;/p-1/b2*7-6+;;;;;;;;;;;;;;
InChIKeyUOKQZBAPUONCTA-BGIAOBTLSA-M
XLogP8.89
TPSA533.11 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002594.13
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride with MolForge

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Related Compounds

Benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate
CID 158400293
benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride
CID 158678825
chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride
CID 159703787

Frequently Asked Questions

What is the IUPAC name of bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride?
The IUPAC name of bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride (CID 159441479) is bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride.
What is the SMILES notation for bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride?
The canonical SMILES for bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride is CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.CN.CNC(=O)C[n+]1ccccc1.CNC(=O)C[n+]1ccccc1.COC(=O)CCl.COC(=O)C[n+]1ccccc1.O=C(/C=C/c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(/C=C/c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(Cl)OCc1ccccc1.O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C1CCNCC1.O=Cc1ccncc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride?
The InChIKey is UOKQZBAPUONCTA-BGIAOBTLSA-M. The full InChI is InChI=1S/2C21H22N2O3.2C15H19NO3.C14H17NO4.C8H7ClO2.2C8H10N2O.C8H10NO2.C6H11NO2.C6H5NO.C3H5ClO2.CH5N.3ClH/c2*24-20(7-6-17-8-12-22-13-9-17)19-10-14-23(15-11-19)21(25)26-16-18-4-2-1-3-5-18;2*1-12(17)14-7-9-16(10-8-14)15(18)19-11-13-5-3-2-4-6-13;16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11;9-8(10)11-6-7-4-2-1-3-5-7;2*1-9-8(11)7-10-5-3-2-4-6-10;1-11-8(10)7-9-5-3-2-4-6-9;8-6(9)5-1-3-7-4-2-5;8-5-6-1-3-7-4-2-6;1-6-3(5)2-4;1-2;;;/h2*1-9,12-13,19H,10-11,14-16H2;2*2-6,14H,7-11H2,1H3;1-5,12H,6-10H2,(H,16,17);1-5H,6H2;3*2-6H,7H2,1H3;5,7H,1-4H2,(H,8,9);1-5H;2H2,1H3;2H2,1H3;3*1H/q;;;;;;;;+1;;;;;;;/p-1/b2*7-6+;;;;;;;;;;;;;;.
What are the key properties of bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride?
bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride has a molecular weight of 2594.13 g/mol, XLogP of 8.89, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride is sourced from PubChem (CID 159441479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).