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

C37H82N6 — CID 157489779

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;methane

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 (PubChem CID 157489779) has the molecular formula C37H82N6 and a molecular weight of 611.11 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;methane.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157489779
• Molecular Formula: C37H82N6
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.66
• IUPAC Name: 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
• SMILES: C.C.C.C.C.C.C1CC2CC(C1)N2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1NC2CNC1C2.C1NCC2CC1C2
• InChI: InChI=1S/2C7H13N.2C6H11N.C5H10N2.6CH4/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;6*1H4
• InChIKey: BXDCSOQTBLTITQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 72.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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;methane?

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;methane (CID 157489779) 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;methane.

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;methane?

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;methane is C.C.C.C.C.C.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;methane?

The InChIKey is BXDCSOQTBLTITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.2C6H11N.C5H10N2.6CH4/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;6*1H4.

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;methane?

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 has a molecular weight of 611.11 g/mol, XLogP of 6.95, 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;methane is sourced from PubChem (CID 157489779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).