(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one

C14H18N2O2 — CID 68996228

IUPAC(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
SMILESCOc1ccc(N2C[C@@H]3CC[C@H]2CC(=O)N3)cc1
InChIInChI=1S/C14H18N2O2/c1-18-13-6-4-11(5-7-13)16-9-10-2-3-12(16)8-14(17)15-10/h4-7,10,12H,2-3,8-9H2,1H3,(H,15,17)/t10-,12-/m0/s1
InChIKeyYYFNDZVLSWWHRV-JQWIXIFHSA-N
MW246.31 g/mol
LogP1.55
Rot. Bonds2

About (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one

(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one (PubChem CID 68996228) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one.

Molecular Properties

Compound Name(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
PubChem CID68996228
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
SMILESCOc1ccc(N2C[C@@H]3CC[C@H]2CC(=O)N3)cc1
InChIInChI=1S/C14H18N2O2/c1-18-13-6-4-11(5-7-13)16-9-10-2-3-12(16)8-14(17)15-10/h4-7,10,12H,2-3,8-9H2,1H3,(H,15,17)/t10-,12-/m0/s1
InChIKeyYYFNDZVLSWWHRV-JQWIXIFHSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one 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,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
The IUPAC name of (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one (CID 68996228) is (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one.
What is the SMILES notation for (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
The canonical SMILES for (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one is COc1ccc(N2C[C@@H]3CC[C@H]2CC(=O)N3)cc1.
What is the InChIKey of (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
The InChIKey is YYFNDZVLSWWHRV-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-18-13-6-4-11(5-7-13)16-9-10-2-3-12(16)8-14(17)15-10/h4-7,10,12H,2-3,8-9H2,1H3,(H,15,17)/t10-,12-/m0/s1.
What are the key properties of (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one has a molecular weight of 246.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one is sourced from PubChem (CID 68996228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).