[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone

C16H24N2O — CID 58201427

IUPAC[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(C1C[C@H]2C=C[C@@H]1CC2)N1CC2CNCC(C2)C1
InChIInChI=1S/C16H24N2O/c19-16(15-6-11-1-3-14(15)4-2-11)18-9-12-5-13(10-18)8-17-7-12/h1,3,11-15,17H,2,4-10H2/t11-,12?,13?,14+,15?/m0/s1
InChIKeyNJLSAMBFCXGMCQ-NUZWPGIQSA-N
MW260.38 g/mol
LogP1.66
Rot. Bonds1

About [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone

[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 58201427) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID58201427
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(C1C[C@H]2C=C[C@@H]1CC2)N1CC2CNCC(C2)C1
InChIInChI=1S/C16H24N2O/c19-16(15-6-11-1-3-14(15)4-2-11)18-9-12-5-13(10-18)8-17-7-12/h1,3,11-15,17H,2,4-10H2/t11-,12?,13?,14+,15?/m0/s1
InChIKeyNJLSAMBFCXGMCQ-NUZWPGIQSA-N
XLogP1.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone 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 [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone (CID 58201427) is [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone is O=C(C1C[C@H]2C=C[C@@H]1CC2)N1CC2CNCC(C2)C1.
What is the InChIKey of [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is NJLSAMBFCXGMCQ-NUZWPGIQSA-N. The full InChI is InChI=1S/C16H24N2O/c19-16(15-6-11-1-3-14(15)4-2-11)18-9-12-5-13(10-18)8-17-7-12/h1,3,11-15,17H,2,4-10H2/t11-,12?,13?,14+,15?/m0/s1.
What are the key properties of [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 260.38 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-(3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 58201427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).