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

C29H54N2 — CID 130253481

IUPAC3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)C1CC2CCC(C1)N2C(C)(C)CCC(C)(C)C1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C29H54N2/c1-26(2,3)21-16-22-11-12-23(17-21)31(22)29(9,10)14-13-28(7,8)25-18-24-15-20(25)19-30(24)27(4,5)6/h20-25H,11-19H2,1-10H3
InChIKeyGEEAYXWPTQYPNX-UHFFFAOYSA-N
MW430.77 g/mol
LogP7.37
Rot. Bonds5

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

3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 130253481) has the molecular formula C29H54N2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-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)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane
PubChem CID130253481
Molecular FormulaC29H54N2
Molecular Weight430.77 g/mol
Exact Mass430.43
IUPAC Name3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)C1CC2CCC(C1)N2C(C)(C)CCC(C)(C)C1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C29H54N2/c1-26(2,3)21-16-22-11-12-23(17-21)31(22)29(9,10)14-13-28(7,8)25-18-24-15-20(25)19-30(24)27(4,5)6/h20-25H,11-19H2,1-10H3
InChIKeyGEEAYXWPTQYPNX-UHFFFAOYSA-N
XLogP7.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-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-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-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)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane (CID 130253481) is 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-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)-2,5-dimethylhexan-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)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane is CC(C)(C)C1CC2CCC(C1)N2C(C)(C)CCC(C)(C)C1CC2CC1CN2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is GEEAYXWPTQYPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2/c1-26(2,3)21-16-22-11-12-23(17-21)31(22)29(9,10)14-13-28(7,8)25-18-24-15-20(25)19-30(24)27(4,5)6/h20-25H,11-19H2,1-10H3.
What are the key properties of 3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane?
3-tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 430.77 g/mol, XLogP of 7.37, 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)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 130253481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).