4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one

C26H31N3O9 — CID 54233233

IUPAC4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one
SMILESCOc1c[nH]c(CO)cc1=O.COc1cnc(/C=C/C(C)=O)cc1OC.COc1cnc(C=O)cc1OC
InChIInChI=1S/C11H13NO3.C8H9NO3.C7H9NO3/c1-8(13)4-5-9-6-10(14-2)11(15-3)7-12-9;1-11-7-3-6(5-10)9-4-8(7)12-2;1-11-7-3-8-5(4-9)2-6(7)10/h4-7H,1-3H3;3-5H,1-2H3;2-3,9H,4H2,1H3,(H,8,10)/b5-4+;;
InChIKeyQKSUHGDTBADXGM-SFKRKKMESA-N
MW529.55 g/mol
LogP2.49
Rot. Bonds9

About 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one

4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one (PubChem CID 54233233) has the molecular formula C26H31N3O9 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one
PubChem CID54233233
Molecular FormulaC26H31N3O9
Molecular Weight529.55 g/mol
Exact Mass529.21
IUPAC Name4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one
SMILESCOc1c[nH]c(CO)cc1=O.COc1cnc(/C=C/C(C)=O)cc1OC.COc1cnc(C=O)cc1OC
InChIInChI=1S/C11H13NO3.C8H9NO3.C7H9NO3/c1-8(13)4-5-9-6-10(14-2)11(15-3)7-12-9;1-11-7-3-6(5-10)9-4-8(7)12-2;1-11-7-3-8-5(4-9)2-6(7)10/h4-7H,1-3H3;3-5H,1-2H3;2-3,9H,4H2,1H3,(H,8,10)/b5-4+;;
InChIKeyQKSUHGDTBADXGM-SFKRKKMESA-N
XLogP2.49
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol
CID 54430354
4,5-dimethoxypyridine-2-carbaldehyde;propane
CID 143811555
5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one
CID 54553862
tetracesium;bromomethylcyclopropane;[4-(cyclopropylmethoxy)-5-methoxy-2-pyridinyl]methanol;hydride;bis(2-(hydroxymethyl)-5-methoxypyridin-4-olate);2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one;oxido formate
CID 159792807
(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-morpholin-4-ylprop-2-en-1-one;hydrochloride
CID 18797679
2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid
CID 70306965
5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbaldehyde
CID 153331814
2-(hydroxymethyl)-5-[2-(3-methylphenoxy)ethoxy]-1H-pyridin-4-one
CID 82063884
(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one
CID 59900372
N-cyclopentyl-2-[[6-(hydroxymethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetamide
CID 82063866
2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
CID 18797596
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one?
The IUPAC name of 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one (CID 54233233) is 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one?
The canonical SMILES for 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one is COc1c[nH]c(CO)cc1=O.COc1cnc(/C=C/C(C)=O)cc1OC.COc1cnc(C=O)cc1OC.
What is the InChIKey of 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one?
The InChIKey is QKSUHGDTBADXGM-SFKRKKMESA-N. The full InChI is InChI=1S/C11H13NO3.C8H9NO3.C7H9NO3/c1-8(13)4-5-9-6-10(14-2)11(15-3)7-12-9;1-11-7-3-6(5-10)9-4-8(7)12-2;1-11-7-3-8-5(4-9)2-6(7)10/h4-7H,1-3H3;3-5H,1-2H3;2-3,9H,4H2,1H3,(H,8,10)/b5-4+;;.
What are the key properties of 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one?
4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one has a molecular weight of 529.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 54233233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).