3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid

C17H17NO4 — CID 14894867

IUPAC3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O
InChIInChI=1S/C17H17NO4/c1-10-13(5-6-15(19)20)16(21)11(2)14(17(10)22)8-12-4-3-7-18-9-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyWCSPQWYYYYNWPC-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.27
Rot. Bonds5

About 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid

3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid (PubChem CID 14894867) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid
PubChem CID14894867
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O
InChIInChI=1S/C17H17NO4/c1-10-13(5-6-15(19)20)16(21)11(2)14(17(10)22)8-12-4-3-7-18-9-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyWCSPQWYYYYNWPC-UHFFFAOYSA-N
XLogP2.27
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid with MolForge

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Related Compounds

3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 159653064
pyrazine-2,5-dicarboxamide;bis(3-pyridin-3-ylpropanoic acid)
CID 122691217
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 67668126
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-(butan-2-ylamino)acetic acid;3-pyridin-3-ylpropanoic acid
CID 67301169
CID 66868100
CID 66868100
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid?
The IUPAC name of 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid (CID 14894867) is 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid is CC1=C(CCC(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O.
What is the InChIKey of 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid?
The InChIKey is WCSPQWYYYYNWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-13(5-6-15(19)20)16(21)11(2)14(17(10)22)8-12-4-3-7-18-9-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid?
3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 14894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).