2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane

C27H52N2 — CID 143311714

IUPAC2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane
SMILESCCC1CC2CCC1CN2C(C)CC.CCN1CCC(C(C)C)C2(CCCC2)C1
InChIInChI=1S/C14H27N.C13H25N/c1-4-15-10-7-13(12(2)3)14(11-15)8-5-6-9-14;1-4-10(3)14-9-12-6-7-13(14)8-11(12)5-2/h12-13H,4-11H2,1-3H3;10-13H,4-9H2,1-3H3
InChIKeyLGDMLOSNUBZAOO-UHFFFAOYSA-N
MW404.73 g/mol
LogP6.84
Rot. Bonds5

About 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane

2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane (PubChem CID 143311714) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane
PubChem CID143311714
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC Name2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane
SMILESCCC1CC2CCC1CN2C(C)CC.CCN1CCC(C(C)C)C2(CCCC2)C1
InChIInChI=1S/C14H27N.C13H25N/c1-4-15-10-7-13(12(2)3)14(11-15)8-5-6-9-14;1-4-10(3)14-9-12-6-7-13(14)8-11(12)5-2/h12-13H,4-11H2,1-3H3;10-13H,4-9H2,1-3H3
InChIKeyLGDMLOSNUBZAOO-UHFFFAOYSA-N
XLogP6.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane?
The IUPAC name of 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane (CID 143311714) is 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane.
What is the SMILES notation for 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane?
The canonical SMILES for 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane is CCC1CC2CCC1CN2C(C)CC.CCN1CCC(C(C)C)C2(CCCC2)C1.
What is the InChIKey of 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane?
The InChIKey is LGDMLOSNUBZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N.C13H25N/c1-4-15-10-7-13(12(2)3)14(11-15)8-5-6-9-14;1-4-10(3)14-9-12-6-7-13(14)8-11(12)5-2/h12-13H,4-11H2,1-3H3;10-13H,4-9H2,1-3H3.
What are the key properties of 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane?
2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane has a molecular weight of 404.73 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-ethyl-2-azabicyclo[2.2.2]octane;7-ethyl-10-propan-2-yl-7-azaspiro[4.5]decane is sourced from PubChem (CID 143311714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).