3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

C21H40N4 — CID 167053533

IUPAC3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(C(C)(C)CCN1CC3CC1CN3C(C)(C)C)C2
InChIInChI=1S/C21H40N4/c1-20(2,3)25-15-18-11-19(25)12-23(18)10-9-21(4,5)24-13-16-7-8-17(14-24)22(16)6/h16-19H,7-15H2,1-6H3
InChIKeyOMTYIVVURZGMQN-UHFFFAOYSA-N
MW348.58 g/mol
LogP2.49
Rot. Bonds4

About 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 167053533) has the molecular formula C21H40N4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID167053533
Molecular FormulaC21H40N4
Molecular Weight348.58 g/mol
Exact Mass348.33
IUPAC Name3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(C(C)(C)CCN1CC3CC1CN3C(C)(C)C)C2
InChIInChI=1S/C21H40N4/c1-20(2,3)25-15-18-11-19(25)12-23(18)10-9-21(4,5)24-13-16-7-8-17(14-24)22(16)6/h16-19H,7-15H2,1-6H3
InChIKeyOMTYIVVURZGMQN-UHFFFAOYSA-N
XLogP2.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 167053533) is 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is CN1C2CCC1CN(C(C)(C)CCN1CC3CC1CN3C(C)(C)C)C2.
What is the InChIKey of 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is OMTYIVVURZGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4/c1-20(2,3)25-15-18-11-19(25)12-23(18)10-9-21(4,5)24-13-16-7-8-17(14-24)22(16)6/h16-19H,7-15H2,1-6H3.
What are the key properties of 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 348.58 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 167053533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).