tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

C51H72ClFIN9O3S44Si — CID 158328458

IUPACtert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
SMILESC#Cc1cnc(N2CC3CCC(C2)N3C2COC2)c(C)c1.CC(C)(C)OC(=O)N1C2CCC1CNC2.Cc1cc(C#C[Si](C)(C)C)cnc1N1CC2CCC(C1)N2.Cc1cc(I)cnc1F.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C17H21N3O.C17H25N3Si.C11H20N2O2.C6H5FIN.ClH.S44/c1-3-13-6-12(2)17(18-7-13)19-8-14-4-5-15(9-19)20(14)16-10-21-11-16;1-13-9-14(7-8-21(2,3)4)10-18-17(13)20-11-15-5-6-16(12-20)19-15;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;1-4-2-5(8)3-9-6(4)7;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,6-7,14-16H,4-5,8-11H2,2H3;9-10,15-16,19H,5-6,11-12H2,1-4H3;8-9,12H,4-7H2,1-3H3;2-3H,1H3;1H;
InChIKeyXUFIHNWVIBYSRE-UHFFFAOYSA-N
MW2479.59 g/mol
LogP7.79
Rot. Bonds3

About tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (PubChem CID 158328458) has the molecular formula C51H72ClFIN9O3S44Si and a molecular weight of 2479.59 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
PubChem CID158328458
Molecular FormulaC51H72ClFIN9O3S44Si
Molecular Weight2479.59 g/mol
Exact Mass2474.20
IUPAC Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
SMILESC#Cc1cnc(N2CC3CCC(C2)N3C2COC2)c(C)c1.CC(C)(C)OC(=O)N1C2CCC1CNC2.Cc1cc(C#C[Si](C)(C)C)cnc1N1CC2CCC(C1)N2.Cc1cc(I)cnc1F.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C17H21N3O.C17H25N3Si.C11H20N2O2.C6H5FIN.ClH.S44/c1-3-13-6-12(2)17(18-7-13)19-8-14-4-5-15(9-19)20(14)16-10-21-11-16;1-13-9-14(7-8-21(2,3)4)10-18-17(13)20-11-15-5-6-16(12-20)19-15;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;1-4-2-5(8)3-9-6(4)7;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,6-7,14-16H,4-5,8-11H2,2H3;9-10,15-16,19H,5-6,11-12H2,1-4H3;8-9,12H,4-7H2,1-3H3;2-3H,1H3;1H;
InChIKeyXUFIHNWVIBYSRE-UHFFFAOYSA-N
XLogP7.79
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002479.59
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (CID 158328458) is tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.
What is the SMILES notation for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The canonical SMILES for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is C#Cc1cnc(N2CC3CCC(C2)N3C2COC2)c(C)c1.CC(C)(C)OC(=O)N1C2CCC1CNC2.Cc1cc(C#C[Si](C)(C)C)cnc1N1CC2CCC(C1)N2.Cc1cc(I)cnc1F.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The InChIKey is XUFIHNWVIBYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C17H25N3Si.C11H20N2O2.C6H5FIN.ClH.S44/c1-3-13-6-12(2)17(18-7-13)19-8-14-4-5-15(9-19)20(14)16-10-21-11-16;1-13-9-14(7-8-21(2,3)4)10-18-17(13)20-11-15-5-6-16(12-20)19-15;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;1-4-2-5(8)3-9-6(4)7;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,6-7,14-16H,4-5,8-11H2,2H3;9-10,15-16,19H,5-6,11-12H2,1-4H3;8-9,12H,4-7H2,1-3H3;2-3H,1H3;1H;.
What are the key properties of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride has a molecular weight of 2479.59 g/mol, XLogP of 7.79, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-3-methyl-2-pyridinyl)-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane;2-fluoro-5-iodo-3-methylpyridine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is sourced from PubChem (CID 158328458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).