3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane

C39H75N3 — CID 158162217

IUPAC3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1CC2CC(C1)N2C(C)C.CC(C)C1CC2CCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C
InChIInChI=1S/C14H27N.C13H25N.C12H23N/c1-10(2)12-8-13-6-5-7-14(9-12)15(13)11(3)4;1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4;1-8(2)10-5-11-7-12(6-10)13(11)9(3)4/h10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3
InChIKeyFWKIYBGZOMPFGF-UHFFFAOYSA-N
MW586.05 g/mol
LogP9.88
Rot. Bonds6

About 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane

3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 158162217) has the molecular formula C39H75N3 and a molecular weight of 586.05 g/mol. Its IUPAC name is 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
PubChem CID158162217
Molecular FormulaC39H75N3
Molecular Weight586.05 g/mol
Exact Mass585.60
IUPAC Name3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1CC2CC(C1)N2C(C)C.CC(C)C1CC2CCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C
InChIInChI=1S/C14H27N.C13H25N.C12H23N/c1-10(2)12-8-13-6-5-7-14(9-12)15(13)11(3)4;1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4;1-8(2)10-5-11-7-12(6-10)13(11)9(3)4/h10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3
InChIKeyFWKIYBGZOMPFGF-UHFFFAOYSA-N
XLogP9.88
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane (CID 158162217) is 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane is CC(C)C1CC2CC(C1)N2C(C)C.CC(C)C1CC2CCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.
What is the InChIKey of 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is FWKIYBGZOMPFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N.C13H25N.C12H23N/c1-10(2)12-8-13-6-5-7-14(9-12)15(13)11(3)4;1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4;1-8(2)10-5-11-7-12(6-10)13(11)9(3)4/h10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3.
What are the key properties of 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 586.05 g/mol, XLogP of 9.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158162217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).