3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

C20H21NO3 — CID 84612634

IUPAC3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCOc1ccc(N2C3CCC(C(=O)C3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C20H21NO3/c1-24-17-9-4-14(5-10-17)21-15-6-11-18(19(23)12-15)20(21)13-2-7-16(22)8-3-13/h2-5,7-10,15,18,20,22H,6,11-12H2,1H3
InChIKeyMANNAEGGFBULGF-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612634) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612634
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCOc1ccc(N2C3CCC(C(=O)C3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C20H21NO3/c1-24-17-9-4-14(5-10-17)21-15-6-11-18(19(23)12-15)20(21)13-2-7-16(22)8-3-13/h2-5,7-10,15,18,20,22H,6,11-12H2,1H3
InChIKeyMANNAEGGFBULGF-UHFFFAOYSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
(1R,3R,4R)-2,3-diphenyl-2-azabicyclo[2.2.2]octan-5-one
CID 15352461
3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612651
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612679
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
CID 53342492
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612534

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612634) is 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is COc1ccc(N2C3CCC(C(=O)C3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is MANNAEGGFBULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-17-9-4-14(5-10-17)21-15-6-11-18(19(23)12-15)20(21)13-2-7-16(22)8-3-13/h2-5,7-10,15,18,20,22H,6,11-12H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).