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

C26H31N3O3 — CID 166629343

IUPAC[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cc(NC(C)=O)ccn1)CN(CC)C2
InChIInChI=1S/C26H31N3O3/c1-4-29-15-20-8-7-12-26(16-29,18(20)2)17-32-25(31)23-10-6-5-9-22(23)24-14-21(11-13-27-24)28-19(3)30/h5-6,9-11,13-14,20H,2,4,7-8,12,15-17H2,1,3H3,(H,27,28,30)/t20-,26+/m1/s1
InChIKeyNVUJORRYNGEGEI-IBVKSMDESA-N
MW433.55 g/mol
LogP4.54
Rot. Bonds6

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

[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate (PubChem CID 166629343) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate
PubChem CID166629343
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cc(NC(C)=O)ccn1)CN(CC)C2
InChIInChI=1S/C26H31N3O3/c1-4-29-15-20-8-7-12-26(16-29,18(20)2)17-32-25(31)23-10-6-5-9-22(23)24-14-21(11-13-27-24)28-19(3)30/h5-6,9-11,13-14,20H,2,4,7-8,12,15-17H2,1,3H3,(H,27,28,30)/t20-,26+/m1/s1
InChIKeyNVUJORRYNGEGEI-IBVKSMDESA-N
XLogP4.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetamido-2-pyridinyl)benzoate?
The IUPAC name of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate (CID 166629343) is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate.
What is the SMILES notation for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate?
The canonical SMILES for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate is C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cc(NC(C)=O)ccn1)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-acetamido-2-pyridinyl)benzoate?
The InChIKey is NVUJORRYNGEGEI-IBVKSMDESA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-29-15-20-8-7-12-26(16-29,18(20)2)17-32-25(31)23-10-6-5-9-22(23)24-14-21(11-13-27-24)28-19(3)30/h5-6,9-11,13-14,20H,2,4,7-8,12,15-17H2,1,3H3,(H,27,28,30)/t20-,26+/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-acetamido-2-pyridinyl)benzoate?
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate has a molecular weight of 433.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-acetamido-2-pyridinyl)benzoate is sourced from PubChem (CID 166629343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).