2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane

C42H84N6 — CID 161301958

IUPAC2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCCC(C1)N2C(C)(C)C
InChIInChI=1S/C15H30N2.C14H28N2.C13H26N2/c1-14(2,3)16-10-12-8-7-9-13(11-16)17(12)15(4,5)6;1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6/h12-13H,7-11H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3
InChIKeyVHSWHLJGANYEFI-UHFFFAOYSA-N
MW673.18 g/mol
LogP8.20
Rot. Bonds

About 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane

2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 161301958) has the molecular formula C42H84N6 and a molecular weight of 673.18 g/mol. Its IUPAC name is 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID161301958
Molecular FormulaC42H84N6
Molecular Weight673.18 g/mol
Exact Mass672.68
IUPAC Name2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCCC(C1)N2C(C)(C)C
InChIInChI=1S/C15H30N2.C14H28N2.C13H26N2/c1-14(2,3)16-10-12-8-7-9-13(11-16)17(12)15(4,5)6;1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6/h12-13H,7-11H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3
InChIKeyVHSWHLJGANYEFI-UHFFFAOYSA-N
XLogP8.20
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.18
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane
CID 146991478
2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine
CID 159408036
2,5-Dimethyl-2,5-diazabicyclo[2.2.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane
CID 159475883
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
4-Tert-butyl-2,6-dimethyl-1-propan-2-ylpiperazine;4-tert-butyl-2-methyl-1-propan-2-ylpiperazine;2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-1,4-diazepane;1-tert-butyl-2,3,5,6-tetramethyl-4-propan-2-ylpiperazine
CID 160303441
3,5-Dimethyl-1-(1-propan-2-ylpiperidin-3-yl)piperidine;1-(1-propan-2-ylpyrrolidin-3-yl)azepane;1-(1-propan-2-ylpyrrolidin-3-yl)azocane;1-propan-2-yl-3-pyrrolidin-1-ylpiperidine
CID 161411636

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane (CID 161301958) is 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane is CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCCC(C1)N2C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is VHSWHLJGANYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2.C14H28N2.C13H26N2/c1-14(2,3)16-10-12-8-7-9-13(11-16)17(12)15(4,5)6;1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6/h12-13H,7-11H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3.
What are the key properties of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane?
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 673.18 g/mol, XLogP of 8.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 161301958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).