1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane

C38H77N7 — CID 159548922

About 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane

1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane (PubChem CID 159548922) has the molecular formula C38H77N7 and a molecular weight of 632.08 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane
• PubChem CID: 159548922
• Molecular Formula: C38H77N7
• Molecular Weight: 632.08 g/mol
• Exact Mass: 631.62
• IUPAC Name: 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane
• SMILES: C.C.C.C1CC2CC1N2.C1CC2CC1N2.C1CC2CCC1CN2.C1CN2CCC1C2.C1CN2CCC1CC2.C1CN2CNC1C2
• InChI: InChI=1S/2C7H13N.C6H11N.C5H10N2.2C5H9N.3CH4/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-3-7-4-2-6(1)5-7;1-2-7-3-5(1)6-4-7;2*1-2-5-3-4(1)6-5;;;/h7H,1-6H2;6-8H,1-5H2;6H,1-5H2;5-6H,1-4H2;2*4-6H,1-3H2;3*1H4
• InChIKey: MFDMDTKZDVUJHK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 57.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.08
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane?

The IUPAC name of 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane (CID 159548922) is 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane.

What is the SMILES notation for 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane?

The canonical SMILES for 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane is C.C.C.C1CC2CC1N2.C1CC2CC1N2.C1CC2CCC1CN2.C1CN2CCC1C2.C1CN2CCC1CC2.C1CN2CNC1C2.

What is the InChIKey of 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane?

The InChIKey is MFDMDTKZDVUJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.C6H11N.C5H10N2.2C5H9N.3CH4/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-3-7-4-2-6(1)5-7;1-2-7-3-5(1)6-4-7;2*1-2-5-3-4(1)6-5;;;/h7H,1-6H2;6-8H,1-5H2;6H,1-5H2;5-6H,1-4H2;2*4-6H,1-3H2;3*1H4.

What are the key properties of 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane?

1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane has a molecular weight of 632.08 g/mol, XLogP of 5.51, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.1]heptane;bis(5-azabicyclo[2.1.1]hexane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;1,3-diazabicyclo[2.2.1]heptane;methane is sourced from PubChem (CID 159548922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).