(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

C42H93N9 — CID 159208821

About (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

(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 (PubChem CID 159208821) has the molecular formula C42H93N9 and a molecular weight of 724.27 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159208821
• Molecular Formula: C42H93N9
• Molecular Weight: 724.27 g/mol
• Exact Mass: 723.76
• IUPAC Name: (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
• SMILES: C.C.C.C.C.C.C1CC2CNC1CN2.C1CC2CNCC1N2.C1CC2CNCC1N2.C1C[C@@H]2C[C@H](C1)N2.C1C[C@@H]2C[C@H]1CN2.C1NCC2CC1C2
• InChI: InChI=1S/3C6H12N2.3C6H11N.6CH4/c1-2-6-4-7-5(1)3-8-6;2*1-2-6-4-7-3-5(1)8-6;1-5-2-6(1)4-7-3-5;1-2-6-3-5(1)4-7-6;1-2-5-4-6(3-1)7-5;;;;;;/h3*5-8H,1-4H2;3*5-7H,1-4H2;6*1H4/t;;;;2*5-,6+;;;;;;/m....0......./s1
• InChIKey: KQFPGFDNWJDVGZ-NFJUVDGNSA-N
• XLogP: 5.22
• TPSA: 108.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.27
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.C.C.C.C.C1CC2CNC1CN2.C1CC2CNCC1N2.C1CC2CNCC1N2.C1C[C@@H]2C[C@H](C1)N2.C1C[C@@H]2C[C@H]1CN2.C1NCC2CC1C2.

What is the InChIKey of (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?

The InChIKey is KQFPGFDNWJDVGZ-NFJUVDGNSA-N. The full InChI is InChI=1S/3C6H12N2.3C6H11N.6CH4/c1-2-6-4-7-5(1)3-8-6;2*1-2-6-4-7-3-5(1)8-6;1-5-2-6(1)4-7-3-5;1-2-6-3-5(1)4-7-6;1-2-5-4-6(3-1)7-5;;;;;;/h3*5-8H,1-4H2;3*5-7H,1-4H2;6*1H4/t;;;;2*5-,6+;;;;;;/m....0......./s1.

What are the key properties of (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?

(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 has a molecular weight of 724.27 g/mol, XLogP of 5.22, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159208821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).