6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane

C27H51N3 — CID 167049647

IUPAC6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(CCC(C)(C)N1CC2CC(C1)N2C(C)(C)C)C1CC2CC(C1)N2C(C)(C)C
InChIInChI=1S/C27H51N3/c1-24(2,3)29-20-13-19(14-21(29)15-20)26(7,8)11-12-27(9,10)28-17-22-16-23(18-28)30(22)25(4,5)6/h19-23H,11-18H2,1-10H3
InChIKeyOQKUWMBWGJIITH-UHFFFAOYSA-N
MW417.73 g/mol
LogP5.78
Rot. Bonds5

About 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane

6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 167049647) has the molecular formula C27H51N3 and a molecular weight of 417.73 g/mol. Its IUPAC name is 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID167049647
Molecular FormulaC27H51N3
Molecular Weight417.73 g/mol
Exact Mass417.41
IUPAC Name6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(CCC(C)(C)N1CC2CC(C1)N2C(C)(C)C)C1CC2CC(C1)N2C(C)(C)C
InChIInChI=1S/C27H51N3/c1-24(2,3)29-20-13-19(14-21(29)15-20)26(7,8)11-12-27(9,10)28-17-22-16-23(18-28)30(22)25(4,5)6/h19-23H,11-18H2,1-10H3
InChIKeyOQKUWMBWGJIITH-UHFFFAOYSA-N
XLogP5.78
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane 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 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane (CID 167049647) is 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(CCC(C)(C)N1CC2CC(C1)N2C(C)(C)C)C1CC2CC(C1)N2C(C)(C)C.
What is the InChIKey of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OQKUWMBWGJIITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3/c1-24(2,3)29-20-13-19(14-21(29)15-20)26(7,8)11-12-27(9,10)28-17-22-16-23(18-28)30(22)25(4,5)6/h19-23H,11-18H2,1-10H3.
What are the key properties of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 417.73 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-2,5-dimethylhexan-2-yl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 167049647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).