1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one

C21H33NO2 — CID 2928834

IUPAC1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1
InChIInChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3
InChIKeyMHXKZCNHVYKVPQ-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.20
Rot. Bonds1

About 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 2928834) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID2928834
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1
InChIInChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3
InChIKeyMHXKZCNHVYKVPQ-UHFFFAOYSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 2928834) is 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one is CC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1.
What is the InChIKey of 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is MHXKZCNHVYKVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3.
What are the key properties of 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 331.50 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2928834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).