8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane

C36H72N6 — CID 159970504

About 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane

8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 159970504) has the molecular formula C36H72N6 and a molecular weight of 589.01 g/mol. Its IUPAC name is 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane
• PubChem CID: 159970504
• Molecular Formula: C36H72N6
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.58
• IUPAC Name: 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane
• SMILES: CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)N1CC2CCC1CN2C(C)C
• InChI: InChI=1S/C13H26N2.C12H24N2.C11H22N2/c1-10(2)14-8-11-6-7-12(9-14)15(11)13(3,4)5;1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h10-12H,6-9H2,1-5H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3
• InChIKey: OEMFVKIEIYHSTF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane?

The IUPAC name of 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane (CID 159970504) is 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane.

What is the SMILES notation for 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane?

The canonical SMILES for 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane is CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)N1CC2CCC1CN2C(C)C.

What is the InChIKey of 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane?

The InChIKey is OEMFVKIEIYHSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C12H24N2.C11H22N2/c1-10(2)14-8-11-6-7-12(9-14)15(11)13(3,4)5;1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h10-12H,6-9H2,1-5H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3.

What are the key properties of 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane?

8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 589.01 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 159970504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).