3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane

C31H58N6 — CID 158601278

IUPAC3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane
SMILESC1CC2CC(C1)N2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1NC2CNC1C2.C1NCC2CC1C2
InChIInChI=1S/2C7H13N.2C6H11N.C5H10N2/c1-2-7-3-6(1)4-8-5-7;1-2-6-4-5-7(3-1)8-6;1-5-2-6(1)4-7-3-5;1-2-5-4-6(3-1)7-5;1-4-2-6-5(1)3-7-4/h2*6-8H,1-5H2;2*5-7H,1-4H2;4-7H,1-3H2
InChIKeyHVQZOKHTLLZBES-UHFFFAOYSA-N
MW514.85 g/mol
LogP3.13
Rot. Bonds

About 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane

3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane (PubChem CID 158601278) has the molecular formula C31H58N6 and a molecular weight of 514.85 g/mol. Its IUPAC name is 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane
PubChem CID158601278
Molecular FormulaC31H58N6
Molecular Weight514.85 g/mol
Exact Mass514.47
IUPAC Name3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane
SMILESC1CC2CC(C1)N2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1NC2CNC1C2.C1NCC2CC1C2
InChIInChI=1S/2C7H13N.2C6H11N.C5H10N2/c1-2-7-3-6(1)4-8-5-7;1-2-6-4-5-7(3-1)8-6;1-5-2-6(1)4-7-3-5;1-2-5-4-6(3-1)7-5;1-4-2-6-5(1)3-7-4/h2*6-8H,1-5H2;2*5-7H,1-4H2;4-7H,1-3H2
InChIKeyHVQZOKHTLLZBES-UHFFFAOYSA-N
XLogP3.13
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane with MolForge

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Related Compounds

3-Azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane;methane
CID 157489779
(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
(1R,4S)-2-azabicyclo[2.2.1]heptane;(1S,5R)-6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.1.1]heptane;2,5-diazabicyclo[2.2.2]octane;bis(3,8-diazabicyclo[3.2.1]octane);methane
CID 159208821
1-Azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3,6-diazabicyclo[3.1.1]heptane;3,8-diazabicyclo[3.2.1]octane
CID 160790690
N,N-dimethylpropan-2-amine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;6-propan-2-yl-6-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;N-propan-2-ylpropan-1-amine
CID 163894393

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane (CID 158601278) is 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane is C1CC2CC(C1)N2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1NC2CNC1C2.C1NCC2CC1C2.
What is the InChIKey of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HVQZOKHTLLZBES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.2C6H11N.C5H10N2/c1-2-7-3-6(1)4-8-5-7;1-2-6-4-5-7(3-1)8-6;1-5-2-6(1)4-7-3-5;1-2-5-4-6(3-1)7-5;1-4-2-6-5(1)3-7-4/h2*6-8H,1-5H2;2*5-7H,1-4H2;4-7H,1-3H2.
What are the key properties of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane?
3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 514.85 g/mol, XLogP of 3.13, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 158601278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).