3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane

C20H36N2 — CID 131989865

IUPAC3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESCC(C)N1C2CCC1CC(CC(C)(C)N1CC3CC(C3)C1)C2
InChIInChI=1S/C20H36N2/c1-14(2)22-18-5-6-19(22)10-15(9-18)11-20(3,4)21-12-16-7-17(8-16)13-21/h14-19H,5-13H2,1-4H3
InChIKeyXTIFSCLCNDRXQT-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.15
Rot. Bonds4

About 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane

3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane (PubChem CID 131989865) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane
PubChem CID131989865
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESCC(C)N1C2CCC1CC(CC(C)(C)N1CC3CC(C3)C1)C2
InChIInChI=1S/C20H36N2/c1-14(2)22-18-5-6-19(22)10-15(9-18)11-20(3,4)21-12-16-7-17(8-16)13-21/h14-19H,5-13H2,1-4H3
InChIKeyXTIFSCLCNDRXQT-UHFFFAOYSA-N
XLogP4.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane (CID 131989865) is 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane is CC(C)N1C2CCC1CC(CC(C)(C)N1CC3CC(C3)C1)C2.
What is the InChIKey of 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane?
The InChIKey is XTIFSCLCNDRXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-14(2)22-18-5-6-19(22)10-15(9-18)11-20(3,4)21-12-16-7-17(8-16)13-21/h14-19H,5-13H2,1-4H3.
What are the key properties of 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane?
3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane has a molecular weight of 304.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-azabicyclo[3.1.1]heptan-3-yl)-2-methylpropyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 131989865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).