3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C25H29NO6 — CID 161442493

IUPAC3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(C=C2C(=O)C3CCN2CC3)cc1OC.COc1ccc(C=O)cc1OC
InChIInChI=1S/C16H19NO3.C9H10O3/c1-19-14-4-3-11(10-15(14)20-2)9-13-16(18)12-5-7-17(13)8-6-12;1-11-8-4-3-7(6-10)5-9(8)12-2/h3-4,9-10,12H,5-8H2,1-2H3;3-6H,1-2H3
InChIKeyVZLPJJBYDXIURF-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.86
Rot. Bonds6

About 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 161442493) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID161442493
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(C=C2C(=O)C3CCN2CC3)cc1OC.COc1ccc(C=O)cc1OC
InChIInChI=1S/C16H19NO3.C9H10O3/c1-19-14-4-3-11(10-15(14)20-2)9-13-16(18)12-5-7-17(13)8-6-12;1-11-8-4-3-7(6-10)5-9(8)12-2/h3-4,9-10,12H,5-8H2,1-2H3;3-6H,1-2H3
InChIKeyVZLPJJBYDXIURF-UHFFFAOYSA-N
XLogP3.86
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538919
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2857230
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 154878982
4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 157357378
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 57256217
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
4-cyclopent-2-en-1-yloxy-3-methoxybenzaldehyde
CID 105472168

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 161442493) is 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is COc1ccc(C=C2C(=O)C3CCN2CC3)cc1OC.COc1ccc(C=O)cc1OC.
What is the InChIKey of 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is VZLPJJBYDXIURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.C9H10O3/c1-19-14-4-3-11(10-15(14)20-2)9-13-16(18)12-5-7-17(13)8-6-12;1-11-8-4-3-7(6-10)5-9(8)12-2/h3-4,9-10,12H,5-8H2,1-2H3;3-6H,1-2H3.
What are the key properties of 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 439.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 161442493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).