2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane

C21H40N4 — CID 176841377

IUPAC2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)N1CC2CCC1CN2CN1CC2CCC1CN2C(C)(C)C
InChIInChI=1S/C21H40N4/c1-20(2,3)24-13-16-7-9-18(24)11-22(16)15-23-12-19-10-8-17(23)14-25(19)21(4,5)6/h16-19H,7-15H2,1-6H3
InChIKeyXPMPPVSNGBMDJU-UHFFFAOYSA-N
MW348.58 g/mol
LogP2.84
Rot. Bonds2

About 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane

2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane (PubChem CID 176841377) has the molecular formula C21H40N4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane
PubChem CID176841377
Molecular FormulaC21H40N4
Molecular Weight348.58 g/mol
Exact Mass348.33
IUPAC Name2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)N1CC2CCC1CN2CN1CC2CCC1CN2C(C)(C)C
InChIInChI=1S/C21H40N4/c1-20(2,3)24-13-16-7-9-18(24)11-22(16)15-23-12-19-10-8-17(23)14-25(19)21(4,5)6/h16-19H,7-15H2,1-6H3
InChIKeyXPMPPVSNGBMDJU-UHFFFAOYSA-N
XLogP2.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane (CID 176841377) is 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane is CC(C)(C)N1CC2CCC1CN2CN1CC2CCC1CN2C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is XPMPPVSNGBMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4/c1-20(2,3)24-13-16-7-9-18(24)11-22(16)15-23-12-19-10-8-17(23)14-25(19)21(4,5)6/h16-19H,7-15H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane?
2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 348.58 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 176841377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).