3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane

C28H52N2 — CID 134410977

IUPAC3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(CC(C)(C)C1C2CCC1CN(C(C)(C)C)C2)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C28H52N2/c1-19(30-23-12-13-24(30)15-22(14-23)26(2,3)4)16-28(8,9)25-20-10-11-21(25)18-29(17-20)27(5,6)7/h19-25H,10-18H2,1-9H3
InChIKeyBBYSLYKHFHBQJK-UHFFFAOYSA-N
MW416.74 g/mol
LogP6.84
Rot. Bonds4

About 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane

3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 134410977) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane
PubChem CID134410977
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Name3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(CC(C)(C)C1C2CCC1CN(C(C)(C)C)C2)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C28H52N2/c1-19(30-23-12-13-24(30)15-22(14-23)26(2,3)4)16-28(8,9)25-20-10-11-21(25)18-29(17-20)27(5,6)7/h19-25H,10-18H2,1-9H3
InChIKeyBBYSLYKHFHBQJK-UHFFFAOYSA-N
XLogP6.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane (CID 134410977) is 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane is CC(CC(C)(C)C1C2CCC1CN(C(C)(C)C)C2)N1C2CCC1CC(C(C)(C)C)C2.
What is the InChIKey of 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is BBYSLYKHFHBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2/c1-19(30-23-12-13-24(30)15-22(14-23)26(2,3)4)16-28(8,9)25-20-10-11-21(25)18-29(17-20)27(5,6)7/h19-25H,10-18H2,1-9H3.
What are the key properties of 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane?
3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 416.74 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-[4-(3-tert-butyl-3-azabicyclo[3.2.1]octan-8-yl)-4-methylpentan-2-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 134410977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).