7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione

C13H17NO2 — CID 134858442

IUPAC7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESC#CC1(C)CC2(C)CC(C)(C1)C(=O)NC2=O
InChIInChI=1S/C13H17NO2/c1-5-11(2)6-12(3)8-13(4,7-11)10(16)14-9(12)15/h1H,6-8H2,2-4H3,(H,14,15,16)
InChIKeySNZDIWINXZEQMW-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.48
Rot. Bonds

About 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione

7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 134858442) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID134858442
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESC#CC1(C)CC2(C)CC(C)(C1)C(=O)NC2=O
InChIInChI=1S/C13H17NO2/c1-5-11(2)6-12(3)8-13(4,7-11)10(16)14-9(12)15/h1H,6-8H2,2-4H3,(H,14,15,16)
InChIKeySNZDIWINXZEQMW-UHFFFAOYSA-N
XLogP1.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 134858442) is 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione is C#CC1(C)CC2(C)CC(C)(C1)C(=O)NC2=O.
What is the InChIKey of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is SNZDIWINXZEQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-11(2)6-12(3)8-13(4,7-11)10(16)14-9(12)15/h1H,6-8H2,2-4H3,(H,14,15,16).
What are the key properties of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 219.28 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 134858442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).