3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane

C42H89N5 — CID 158910213

IUPAC3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane
SMILESC1CC2CC1N2.C1CC2CCC(C1)N2.C1CC2CCC1N2.C1CC2CCCC(C1)N2.C1NCC2CC1C2.CC.CC.CC.CC.CC
InChIInChI=1S/C8H15N.C7H13N.2C6H11N.C5H9N.5C2H6/c1-3-7-5-2-6-8(4-1)9-7;1-2-6-4-5-7(3-1)8-6;1-5-2-6(1)4-7-3-5;1-2-6-4-3-5(1)7-6;1-2-5-3-4(1)6-5;5*1-2/h7-9H,1-6H2;6-8H,1-5H2;2*5-7H,1-4H2;4-6H,1-3H2;5*1-2H3
InChIKeyJGNZMMXGJDIJSZ-UHFFFAOYSA-N
MW664.21 g/mol
LogP10.13
Rot. Bonds

About 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane

3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane (PubChem CID 158910213) has the molecular formula C42H89N5 and a molecular weight of 664.21 g/mol. Its IUPAC name is 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane.

Molecular Properties

Compound Name3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane
PubChem CID158910213
Molecular FormulaC42H89N5
Molecular Weight664.21 g/mol
Exact Mass663.71
IUPAC Name3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane
SMILESC1CC2CC1N2.C1CC2CCC(C1)N2.C1CC2CCC1N2.C1CC2CCCC(C1)N2.C1NCC2CC1C2.CC.CC.CC.CC.CC
InChIInChI=1S/C8H15N.C7H13N.2C6H11N.C5H9N.5C2H6/c1-3-7-5-2-6-8(4-1)9-7;1-2-6-4-5-7(3-1)8-6;1-5-2-6(1)4-7-3-5;1-2-6-4-3-5(1)7-6;1-2-5-3-4(1)6-5;5*1-2/h7-9H,1-6H2;6-8H,1-5H2;2*5-7H,1-4H2;4-6H,1-3H2;5*1-2H3
InChIKeyJGNZMMXGJDIJSZ-UHFFFAOYSA-N
XLogP10.13
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane with MolForge

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Related Compounds

1-Azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.1.1]hexane;5-azabicyclo[2.1.1]hexane;1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane
CID 158571123
Ethane;3-methyl-3-azabicyclo[3.1.1]heptane;7-methyl-7-azabicyclo[2.2.1]heptane;5-methyl-5-azabicyclo[2.1.1]hexane;9-methyl-9-azabicyclo[3.3.1]nonane;8-methyl-8-azabicyclo[3.2.1]octane
CID 160875120

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane?
The IUPAC name of 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane (CID 158910213) is 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane.
What is the SMILES notation for 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane?
The canonical SMILES for 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane is C1CC2CC1N2.C1CC2CCC(C1)N2.C1CC2CCC1N2.C1CC2CCCC(C1)N2.C1NCC2CC1C2.CC.CC.CC.CC.CC.
What is the InChIKey of 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane?
The InChIKey is JGNZMMXGJDIJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C7H13N.2C6H11N.C5H9N.5C2H6/c1-3-7-5-2-6-8(4-1)9-7;1-2-6-4-5-7(3-1)8-6;1-5-2-6(1)4-7-3-5;1-2-6-4-3-5(1)7-6;1-2-5-3-4(1)6-5;5*1-2/h7-9H,1-6H2;6-8H,1-5H2;2*5-7H,1-4H2;4-6H,1-3H2;5*1-2H3.
What are the key properties of 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane?
3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane has a molecular weight of 664.21 g/mol, XLogP of 10.13, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.1]heptane;7-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;9-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;ethane is sourced from PubChem (CID 158910213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).