3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane

C28H52N2 — CID 134411015

IUPAC3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(CCC(C)(C)C1CC2CC1CN2C(C)(C)C)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C28H52N2/c1-19(30-22-10-11-23(30)16-21(15-22)26(2,3)4)12-13-28(8,9)25-17-24-14-20(25)18-29(24)27(5,6)7/h19-25H,10-18H2,1-9H3
InChIKeyRFKLPVFAVHVCOK-UHFFFAOYSA-N
MW416.74 g/mol
LogP6.98
Rot. Bonds5

About 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane

3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 134411015) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane
PubChem CID134411015
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Name3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(CCC(C)(C)C1CC2CC1CN2C(C)(C)C)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C28H52N2/c1-19(30-22-10-11-23(30)16-21(15-22)26(2,3)4)12-13-28(8,9)25-17-24-14-20(25)18-29(24)27(5,6)7/h19-25H,10-18H2,1-9H3
InChIKeyRFKLPVFAVHVCOK-UHFFFAOYSA-N
XLogP6.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane (CID 134411015) is 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane is CC(CCC(C)(C)C1CC2CC1CN2C(C)(C)C)N1C2CCC1CC(C(C)(C)C)C2.
What is the InChIKey of 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is RFKLPVFAVHVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2/c1-19(30-22-10-11-23(30)16-21(15-22)26(2,3)4)12-13-28(8,9)25-17-24-14-20(25)18-29(24)27(5,6)7/h19-25H,10-18H2,1-9H3.
What are the key properties of 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane?
3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 416.74 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 134411015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).