[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate

C24H28N2O2 — CID 166626657

IUPAC[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cccnc1)CN(CC)C2
InChIInChI=1S/C24H28N2O2/c1-3-26-15-20-8-6-12-24(16-26,18(20)2)17-28-23(27)22-11-5-4-10-21(22)19-9-7-13-25-14-19/h4-5,7,9-11,13-14,20H,2-3,6,8,12,15-17H2,1H3/t20-,24+/m1/s1
InChIKeyGFGICQXIAFSVAI-YKSBVNFPSA-N
MW376.50 g/mol
LogP4.58
Rot. Bonds5

About [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate

[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate (PubChem CID 166626657) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate.

Molecular Properties

Compound Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate
PubChem CID166626657
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cccnc1)CN(CC)C2
InChIInChI=1S/C24H28N2O2/c1-3-26-15-20-8-6-12-24(16-26,18(20)2)17-28-23(27)22-11-5-4-10-21(22)19-9-7-13-25-14-19/h4-5,7,9-11,13-14,20H,2-3,6,8,12,15-17H2,1H3/t20-,24+/m1/s1
InChIKeyGFGICQXIAFSVAI-YKSBVNFPSA-N
XLogP4.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate?
The IUPAC name of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate (CID 166626657) is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate.
What is the SMILES notation for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate?
The canonical SMILES for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate is C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cccnc1)CN(CC)C2.
What is the InChIKey of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate?
The InChIKey is GFGICQXIAFSVAI-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-3-26-15-20-8-6-12-24(16-26,18(20)2)17-28-23(27)22-11-5-4-10-21(22)19-9-7-13-25-14-19/h4-5,7,9-11,13-14,20H,2-3,6,8,12,15-17H2,1H3/t20-,24+/m1/s1.
What are the key properties of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate?
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate has a molecular weight of 376.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate is sourced from PubChem (CID 166626657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).