tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine

C45H61ClIN11O8 — CID 159627838

IUPACtert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCCCC2)nc1.CC(C)(C)OC(=O)Nc1cnc(N2CCCCC2)cc1I.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C15H22IN3O2.C15H23N3O2.C10H13N3O2.C5H3ClN2O2/c1-15(2,3)21-14(20)18-12-10-17-13(9-11(12)16)19-7-5-4-6-8-19;1-15(2,3)20-14(19)17-12-7-8-13(16-11-12)18-9-5-4-6-10-18;14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12;6-5-2-1-4(3-7-5)8(9)10/h9-10H,4-8H2,1-3H3,(H,18,20);7-8,11H,4-6,9-10H2,1-3H3,(H,17,19);4-5,8H,1-3,6-7H2;1-3H
InChIKeyMOSQYJSXEJTFNE-UHFFFAOYSA-N
MW1046.41 g/mol
LogP11.07
Rot. Bonds7

About tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine

tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine (PubChem CID 159627838) has the molecular formula C45H61ClIN11O8 and a molecular weight of 1046.41 g/mol. Its IUPAC name is tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine.

Molecular Properties

Compound Nametert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine
PubChem CID159627838
Molecular FormulaC45H61ClIN11O8
Molecular Weight1046.41 g/mol
Exact Mass1045.34
IUPAC Nametert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCCCC2)nc1.CC(C)(C)OC(=O)Nc1cnc(N2CCCCC2)cc1I.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C15H22IN3O2.C15H23N3O2.C10H13N3O2.C5H3ClN2O2/c1-15(2,3)21-14(20)18-12-10-17-13(9-11(12)16)19-7-5-4-6-8-19;1-15(2,3)20-14(19)17-12-7-8-13(16-11-12)18-9-5-4-6-10-18;14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12;6-5-2-1-4(3-7-5)8(9)10/h9-10H,4-8H2,1-3H3,(H,18,20);7-8,11H,4-6,9-10H2,1-3H3,(H,17,19);4-5,8H,1-3,6-7H2;1-3H
InChIKeyMOSQYJSXEJTFNE-UHFFFAOYSA-N
XLogP11.07
TPSA224.22 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.41
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267
Tert-butyl 4-(6-amino-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate;tert-butyl 2,2-dimethyl-4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 69861474
tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
CID 91548346
Tert-butyl 4-[5-nitro-6-[[2-(piperidine-1-carbonylamino)-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 156406155
Tert-butyl 5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 156406373
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine
CID 156566071
2-Chloro-3-nitropyridin-4-amine;1,1-diiodoethane;methanol;3-nitro-2-piperidin-1-ylpyridin-4-amine;2-piperidin-1-ylpyridine-3,4-diamine;vanadium
CID 157062547
2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine
CID 157151515
tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
CID 157476139
Tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 157480250
2-Chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 157673564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine?
The IUPAC name of tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine (CID 159627838) is tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine.
What is the SMILES notation for tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine?
The canonical SMILES for tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine is CC(C)(C)OC(=O)Nc1ccc(N2CCCCC2)nc1.CC(C)(C)OC(=O)Nc1cnc(N2CCCCC2)cc1I.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCCC2)nc1.
What is the InChIKey of tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine?
The InChIKey is MOSQYJSXEJTFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O2.C15H23N3O2.C10H13N3O2.C5H3ClN2O2/c1-15(2,3)21-14(20)18-12-10-17-13(9-11(12)16)19-7-5-4-6-8-19;1-15(2,3)20-14(19)17-12-7-8-13(16-11-12)18-9-5-4-6-10-18;14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12;6-5-2-1-4(3-7-5)8(9)10/h9-10H,4-8H2,1-3H3,(H,18,20);7-8,11H,4-6,9-10H2,1-3H3,(H,17,19);4-5,8H,1-3,6-7H2;1-3H.
What are the key properties of tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine?
tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine has a molecular weight of 1046.41 g/mol, XLogP of 11.07, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-iodo-6-piperidin-1-yl-3-pyridinyl)carbamate;tert-butyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-piperidin-1-ylpyridine is sourced from PubChem (CID 159627838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).