(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one

C26H25NO2 — CID 10596136

IUPAC(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2
InChIInChI=1S/C26H25NO2/c1-27-12-11-26(21-7-4-8-22(28)15-21)16-24(27)23(25(29)17-26)14-18-9-10-19-5-2-3-6-20(19)13-18/h2-10,13-15,24,28H,11-12,16-17H2,1H3/b23-14+
InChIKeyONTJNYPJIFDYJB-OEAKJJBVSA-N
MW383.49 g/mol
LogP4.93
Rot. Bonds2

About (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one

(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 10596136) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID10596136
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2
InChIInChI=1S/C26H25NO2/c1-27-12-11-26(21-7-4-8-22(28)15-21)16-24(27)23(25(29)17-26)14-18-9-10-19-5-2-3-6-20(19)13-18/h2-10,13-15,24,28H,11-12,16-17H2,1H3/b23-14+
InChIKeyONTJNYPJIFDYJB-OEAKJJBVSA-N
XLogP4.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one (CID 10596136) is (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one is CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2.
What is the InChIKey of (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is ONTJNYPJIFDYJB-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H25NO2/c1-27-12-11-26(21-7-4-8-22(28)15-21)16-24(27)23(25(29)17-26)14-18-9-10-19-5-2-3-6-20(19)13-18/h2-10,13-15,24,28H,11-12,16-17H2,1H3/b23-14+.
What are the key properties of (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one?
(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 383.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 10596136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).