[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate

C27H32N2O3 — CID 166632673

IUPAC[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cc1)CN(CC)C2
InChIInChI=1S/C27H32N2O3/c1-4-29-16-22-8-7-15-27(17-29,19(22)2)18-32-26(31)25-10-6-5-9-24(25)21-11-13-23(14-12-21)28-20(3)30/h5-6,9-14,22H,2,4,7-8,15-18H2,1,3H3,(H,28,30)/t22-,27+/m1/s1
InChIKeyOKHMPYQXKUJFOG-AMGIVPHBSA-N
MW432.56 g/mol
LogP5.15
Rot. Bonds6

About [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate

[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate (PubChem CID 166632673) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate.

Molecular Properties

Compound Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate
PubChem CID166632673
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cc1)CN(CC)C2
InChIInChI=1S/C27H32N2O3/c1-4-29-16-22-8-7-15-27(17-29,19(22)2)18-32-26(31)25-10-6-5-9-24(25)21-11-13-23(14-12-21)28-20(3)30/h5-6,9-14,22H,2,4,7-8,15-18H2,1,3H3,(H,28,30)/t22-,27+/m1/s1
InChIKeyOKHMPYQXKUJFOG-AMGIVPHBSA-N
XLogP5.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
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-(4-acetamidophenyl)benzoate?
The IUPAC name of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate (CID 166632673) is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate.
What is the SMILES notation for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate?
The canonical SMILES for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate is C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cc1)CN(CC)C2.
What is the InChIKey of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate?
The InChIKey is OKHMPYQXKUJFOG-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-29-16-22-8-7-15-27(17-29,19(22)2)18-32-26(31)25-10-6-5-9-24(25)21-11-13-23(14-12-21)28-20(3)30/h5-6,9-14,22H,2,4,7-8,15-18H2,1,3H3,(H,28,30)/t22-,27+/m1/s1.
What are the key properties of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate?
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamidophenyl)benzoate has a molecular weight of 432.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 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-(4-acetamidophenyl)benzoate is sourced from PubChem (CID 166632673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).