1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione

C21H15N3O4 — CID 123224159

IUPAC1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccc(C(=O)CC(=O)c2cccnc2)n1)c1cccnc1
InChIInChI=1S/C21H15N3O4/c25-18(14-4-2-8-22-12-14)10-20(27)16-6-1-7-17(24-16)21(28)11-19(26)15-5-3-9-23-13-15/h1-9,12-13H,10-11H2
InChIKeyDWVZRTCXFNEYIH-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.78
Rot. Bonds8

About 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione

1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione (PubChem CID 123224159) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
PubChem CID123224159
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccc(C(=O)CC(=O)c2cccnc2)n1)c1cccnc1
InChIInChI=1S/C21H15N3O4/c25-18(14-4-2-8-22-12-14)10-20(27)16-6-1-7-17(24-16)21(28)11-19(26)15-5-3-9-23-13-15/h1-9,12-13H,10-11H2
InChIKeyDWVZRTCXFNEYIH-UHFFFAOYSA-N
XLogP2.78
TPSA106.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione with MolForge

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Related Compounds

3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1,3-diphenyl-5-pyridin-3-ylpent-2-ene-1,5-dione
CID 4267792
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 22925185
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
CID 172748531
CID 172748531
N-naphthalen-1-ylpyridine-3-carboxamide
CID 532824
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
2-(2-bromophenyl)-1-pyridin-3-ylethanone
CID 60797587

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione?
The IUPAC name of 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione (CID 123224159) is 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione.
What is the SMILES notation for 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione?
The canonical SMILES for 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione is O=C(CC(=O)c1cccc(C(=O)CC(=O)c2cccnc2)n1)c1cccnc1.
What is the InChIKey of 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione?
The InChIKey is DWVZRTCXFNEYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-18(14-4-2-8-22-12-14)10-20(27)16-6-1-7-17(24-16)21(28)11-19(26)15-5-3-9-23-13-15/h1-9,12-13H,10-11H2.
What are the key properties of 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione?
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione has a molecular weight of 373.37 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione is sourced from PubChem (CID 123224159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).