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

C46H63ClIN9O2S20Si — CID 158704508

IUPACtert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride
SMILESC#Cc1ccc(N2CC3CCC(C2)N3C)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(I)cn1)C2.C[Si](C)(C)C#Cc1ccc(N2CC3CCC(C2)N3)nc1.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C16H22IN3O2.C16H23N3Si.C14H17N3.ClH.S20/c1-16(2,3)22-15(21)20-12-5-6-13(20)10-19(9-12)14-7-4-11(17)8-18-14;1-20(2,3)9-8-13-4-7-16(17-10-13)19-11-14-5-6-15(12-19)18-14;1-3-11-4-7-14(15-8-11)17-9-12-5-6-13(10-17)16(12)2;;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h4,7-8,12-13H,5-6,9-10H2,1-3H3;4,7,10,14-15,18H,5-6,11-12H2,1-3H3;1,4,7-8,12-13H,5-6,9-10H2,2H3;1H;
InChIKeyFQHRRHNPGIDGFM-UHFFFAOYSA-N
MW1605.85 g/mol
LogP7.24
Rot. Bonds3

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

tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride (PubChem CID 158704508) has the molecular formula C46H63ClIN9O2S20Si and a molecular weight of 1605.85 g/mol. Its IUPAC name is tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride
PubChem CID158704508
Molecular FormulaC46H63ClIN9O2S20Si
Molecular Weight1605.85 g/mol
Exact Mass1602.80
IUPAC Nametert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride
SMILESC#Cc1ccc(N2CC3CCC(C2)N3C)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(I)cn1)C2.C[Si](C)(C)C#Cc1ccc(N2CC3CCC(C2)N3)nc1.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C16H22IN3O2.C16H23N3Si.C14H17N3.ClH.S20/c1-16(2,3)22-15(21)20-12-5-6-13(20)10-19(9-12)14-7-4-11(17)8-18-14;1-20(2,3)9-8-13-4-7-16(17-10-13)19-11-14-5-6-15(12-19)18-14;1-3-11-4-7-14(15-8-11)17-9-12-5-6-13(10-17)16(12)2;;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h4,7-8,12-13H,5-6,9-10H2,1-3H3;4,7,10,14-15,18H,5-6,11-12H2,1-3H3;1,4,7-8,12-13H,5-6,9-10H2,2H3;1H;
InChIKeyFQHRRHNPGIDGFM-UHFFFAOYSA-N
XLogP7.24
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.85
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride?
The IUPAC name of tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride (CID 158704508) is tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride.
What is the SMILES notation for tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride?
The canonical SMILES for tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride is C#Cc1ccc(N2CC3CCC(C2)N3C)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(I)cn1)C2.C[Si](C)(C)C#Cc1ccc(N2CC3CCC(C2)N3)nc1.Cl.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-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride?
The InChIKey is FQHRRHNPGIDGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O2.C16H23N3Si.C14H17N3.ClH.S20/c1-16(2,3)22-15(21)20-12-5-6-13(20)10-19(9-12)14-7-4-11(17)8-18-14;1-20(2,3)9-8-13-4-7-16(17-10-13)19-11-14-5-6-15(12-19)18-14;1-3-11-4-7-14(15-8-11)17-9-12-5-6-13(10-17)16(12)2;;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h4,7-8,12-13H,5-6,9-10H2,1-3H3;4,7,10,14-15,18H,5-6,11-12H2,1-3H3;1,4,7-8,12-13H,5-6,9-10H2,2H3;1H;.
What are the key properties of tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride?
tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride has a molecular weight of 1605.85 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;3-(5-ethynyl-2-pyridinyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;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-sulfane;hydrochloride is sourced from PubChem (CID 158704508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).