2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane

C56H114N2O4S — CID 158885314

IUPAC2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane
SMILESC1CC2CC1CN2.C1CC2CC1CO2.C1CC2CCC(C1)N2.C1CC2CCC(C1)O2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=S1(=O)CCC2(CCCCC2)CC1
InChIInChI=1S/C10H18O2S.C7H13N.C7H12O.C6H11N.C6H10O.5C4H10/c11-13(12)8-6-10(7-9-13)4-2-1-3-5-10;2*1-2-6-4-5-7(3-1)8-6;2*1-2-6-3-5(1)4-7-6;5*1-4(2)3/h1-9H2;6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;5-6H,1-4H2;5*4H,1-3H3
InChIKeyJDOBCMVETIJSDE-UHFFFAOYSA-N
MW911.60 g/mol
LogP15.41
Rot. Bonds

About 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane

2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane (PubChem CID 158885314) has the molecular formula C56H114N2O4S and a molecular weight of 911.60 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane
PubChem CID158885314
Molecular FormulaC56H114N2O4S
Molecular Weight911.60 g/mol
Exact Mass910.85
IUPAC Name2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane
SMILESC1CC2CC1CN2.C1CC2CC1CO2.C1CC2CCC(C1)N2.C1CC2CCC(C1)O2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=S1(=O)CCC2(CCCCC2)CC1
InChIInChI=1S/C10H18O2S.C7H13N.C7H12O.C6H11N.C6H10O.5C4H10/c11-13(12)8-6-10(7-9-13)4-2-1-3-5-10;2*1-2-6-4-5-7(3-1)8-6;2*1-2-6-3-5(1)4-7-6;5*1-4(2)3/h1-9H2;6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;5-6H,1-4H2;5*4H,1-3H3
InChIKeyJDOBCMVETIJSDE-UHFFFAOYSA-N
XLogP15.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.60
LogP ≤ 515.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane with MolForge

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan;3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene;3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide;1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene 2,2-dioxide;1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;2,2-dimethylpropane;2λ6-thiaspiro[3.3]heptane 2,2-dioxide;2λ6-thiaspiro[3.5]nonane 2,2-dioxide;2λ6-thiaspiro[3.4]octane 2,2-dioxide;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;tricosakis(2-methylpropane);morpholine;2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane;2-oxaspiro[3.3]heptane;oxolane;1H-pyridin-2-one;thiane;thiane 1,1-dioxide;2-thiaspiro[3.3]heptane;thietane 1,1-dioxide;thiolane;thiolane 1,1-dioxide
CID 161277105
3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)
CID 167581842
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)
CID 167611095
2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;1-azabicyclo[3.2.1]octane;2-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;pentakis(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;bis(bicyclo[3.2.1]octane);4-oxa-1-azabicyclo[3.2.1]octane;2-oxabicyclo[2.2.1]heptane;2-oxabicyclo[2.2.2]octane;8-oxabicyclo[3.2.1]octane
CID 162140207
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;2-azabicyclo[2.2.2]octane;3-azabicyclo[3.2.1]octane;2-azaspiro[3.4]octane;6-azaspiro[3.4]octane;bicyclo[4.1.0]heptane;bicyclo[3.2.1]octane;tetradecakis(2-methylpropane);3-oxa-9-azabicyclo[3.3.1]nonane;1-oxa-8-azaspiro[4.5]decane;5-oxa-8-azaspiro[3.5]nonane;spiro[3.3]heptane;spiro[3.5]nonane
CID 167539909
(1R)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;(2R,5S)-2,5-dimethylpiperidine
CID 158369855
2-azabicyclo[2.2.1]heptane;azane;hydrate
CID 175690647
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)
CID 161114694
2-azabicyclo[2.2.1]heptane;palladium(2+);diacetate
CID 175847987
2-oxa-11-azatricyclo[10.7.1.13,10]henicosane
CID 137426796
bicyclo[2.2.1]heptane;spiro[5.5]undecane
CID 157147118
2-(8-azabicyclo[3.2.1]octan-3-yl)-2-azaspiro[3.6]decane
CID 79678702

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane?
The IUPAC name of 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane (CID 158885314) is 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane?
The canonical SMILES for 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane is C1CC2CC1CN2.C1CC2CC1CO2.C1CC2CCC(C1)N2.C1CC2CCC(C1)O2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=S1(=O)CCC2(CCCCC2)CC1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane?
The InChIKey is JDOBCMVETIJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S.C7H13N.C7H12O.C6H11N.C6H10O.5C4H10/c11-13(12)8-6-10(7-9-13)4-2-1-3-5-10;2*1-2-6-4-5-7(3-1)8-6;2*1-2-6-3-5(1)4-7-6;5*1-4(2)3/h1-9H2;6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;5-6H,1-4H2;5*4H,1-3H3.
What are the key properties of 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane?
2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane has a molecular weight of 911.60 g/mol, XLogP of 15.41, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 158885314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).