(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

C22H23NO3 — CID 90654978

IUPAC(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(O)c3)[C@@H]1C2
InChIInChI=1S/C22H23NO3/c1-23-9-8-22(16-5-3-7-18(25)12-16)13-20(23)19(21(26)14-22)11-15-4-2-6-17(24)10-15/h2-7,10-12,20,24-25H,8-9,13-14H2,1H3/b19-11+/t20-,22-/m0/s1
InChIKeyRJJAAHSNJCZQSF-WNIXFANNSA-N
MW349.43 g/mol
LogP3.49
Rot. Bonds2

About (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 90654978) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID90654978
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(O)c3)[C@@H]1C2
InChIInChI=1S/C22H23NO3/c1-23-9-8-22(16-5-3-7-18(25)12-16)13-20(23)19(21(26)14-22)11-15-4-2-6-17(24)10-15/h2-7,10-12,20,24-25H,8-9,13-14H2,1H3/b19-11+/t20-,22-/m0/s1
InChIKeyRJJAAHSNJCZQSF-WNIXFANNSA-N
XLogP3.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 15956690
(1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 15286258
(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10785216
(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one
CID 10596136
3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 166927353
3-[(1R,5R,8S)-2,8-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 73353693
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
(1R,5R)-5-(3-methoxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10106633
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
(5E)-5-[(3-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2201767
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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (CID 90654978) is (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(O)c3)[C@@H]1C2.
What is the InChIKey of (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is RJJAAHSNJCZQSF-WNIXFANNSA-N. The full InChI is InChI=1S/C22H23NO3/c1-23-9-8-22(16-5-3-7-18(25)12-16)13-20(23)19(21(26)14-22)11-15-4-2-6-17(24)10-15/h2-7,10-12,20,24-25H,8-9,13-14H2,1H3/b19-11+/t20-,22-/m0/s1.
What are the key properties of (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 349.43 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 90654978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).