2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane

C20H33N3 — CID 134350487

IUPAC2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane
SMILESC1CC2NCC1CC2C1CN2CCC1CC2C1NC2CCC1C2
InChIInChI=1S/C20H33N3/c1-4-18-16(7-12(1)10-21-18)17-11-23-6-5-13(17)9-19(23)20-14-2-3-15(8-14)22-20/h12-22H,1-11H2
InChIKeyPBUOUTCXERVYAF-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.23
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane

2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 134350487) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane
PubChem CID134350487
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane
SMILESC1CC2NCC1CC2C1CN2CCC1CC2C1NC2CCC1C2
InChIInChI=1S/C20H33N3/c1-4-18-16(7-12(1)10-21-18)17-11-23-6-5-13(17)9-19(23)20-14-2-3-15(8-14)22-20/h12-22H,1-11H2
InChIKeyPBUOUTCXERVYAF-UHFFFAOYSA-N
XLogP2.23
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane (CID 134350487) is 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane is C1CC2NCC1CC2C1CN2CCC1CC2C1NC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is PBUOUTCXERVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3/c1-4-18-16(7-12(1)10-21-18)17-11-23-6-5-13(17)9-19(23)20-14-2-3-15(8-14)22-20/h12-22H,1-11H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane?
2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 315.51 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-3-yl)-5-(2-azabicyclo[2.2.2]octan-6-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 134350487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).