2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one

C20H20N2O2 — CID 144545615

IUPAC2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCc1cc(C)c(=O)[nH]c1-c1ccc(N2C(=O)C3C=CC2C3)cc1
InChIInChI=1S/C20H20N2O2/c1-3-13-10-12(2)19(23)21-18(13)14-4-7-16(8-5-14)22-17-9-6-15(11-17)20(22)24/h4-10,15,17H,3,11H2,1-2H3,(H,21,23)
InChIKeySMWDZXGYWBNRPP-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.20
Rot. Bonds3

About 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one

2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 144545615) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID144545615
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCc1cc(C)c(=O)[nH]c1-c1ccc(N2C(=O)C3C=CC2C3)cc1
InChIInChI=1S/C20H20N2O2/c1-3-13-10-12(2)19(23)21-18(13)14-4-7-16(8-5-14)22-17-9-6-15(11-17)20(22)24/h4-10,15,17H,3,11H2,1-2H3,(H,21,23)
InChIKeySMWDZXGYWBNRPP-UHFFFAOYSA-N
XLogP3.20
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-(4-fluorophenyl)-3-methyl-1H-pyridin-2-one
CID 144545564
2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 15856390
2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile
CID 58404373
6-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-1H-pyridin-2-one
CID 144545636
2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 176647444
6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-3-methyl-1H-pyridin-2-one
CID 144545794
5-ethyl-2-oxo-6-(4-piperidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
CID 71281835
5-ethyl-3-methyl-6-(1,2,3-trimethylindol-5-yl)-1H-pyridin-2-one
CID 144545870
6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71284935
5-ethyl-3-methyl-6-(2-piperidin-1-ylphenyl)-1H-pyridin-2-one
CID 144545542
6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71281939
2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139517036

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 144545615) is 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one is CCc1cc(C)c(=O)[nH]c1-c1ccc(N2C(=O)C3C=CC2C3)cc1.
What is the InChIKey of 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is SMWDZXGYWBNRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-3-13-10-12(2)19(23)21-18(13)14-4-7-16(8-5-14)22-17-9-6-15(11-17)20(22)24/h4-10,15,17H,3,11H2,1-2H3,(H,21,23).
What are the key properties of 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 320.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-5-methyl-6-oxo-1H-pyridin-2-yl)phenyl]-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 144545615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).