2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C14H16N2O2 — CID 86050903

IUPAC2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(C=C2C(=O)C3CCN2CC3)cn1
InChIInChI=1S/C14H16N2O2/c1-18-13-3-2-10(9-15-13)8-12-14(17)11-4-6-16(12)7-5-11/h2-3,8-9,11H,4-7H2,1H3
InChIKeyCUNYIJBLKINUOH-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.73
Rot. Bonds2

About 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 86050903) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID86050903
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(C=C2C(=O)C3CCN2CC3)cn1
InChIInChI=1S/C14H16N2O2/c1-18-13-3-2-10(9-15-13)8-12-14(17)11-4-6-16(12)7-5-11/h2-3,8-9,11H,4-7H2,1H3
InChIKeyCUNYIJBLKINUOH-UHFFFAOYSA-N
XLogP1.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 158575252
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one
CID 156783573
2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 57256217
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2857230
6-methoxypyridine-3-carbaldehyde
CID 3364576
2-[(6-methoxy-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 86050913
2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 57015859
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110533030
(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1474743

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 86050903) is 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is COc1ccc(C=C2C(=O)C3CCN2CC3)cn1.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CUNYIJBLKINUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-13-3-2-10(9-15-13)8-12-14(17)11-4-6-16(12)7-5-11/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 244.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 86050903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).