2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide

C20H24N2O4 — CID 140997341

IUPAC2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide
SMILESCCCCCCC(CC1=C(n2ccccc2=O)C=CC(=O)C1=O)C(N)=O
InChIInChI=1S/C20H24N2O4/c1-2-3-4-5-8-14(20(21)26)13-15-16(10-11-17(23)19(15)25)22-12-7-6-9-18(22)24/h6-7,9-12,14H,2-5,8,13H2,1H3,(H2,21,26)
InChIKeyQRJVDJSGSWLNPH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.23
Rot. Bonds9

About 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide

2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide (PubChem CID 140997341) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide.

Molecular Properties

Compound Name2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide
PubChem CID140997341
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide
SMILESCCCCCCC(CC1=C(n2ccccc2=O)C=CC(=O)C1=O)C(N)=O
InChIInChI=1S/C20H24N2O4/c1-2-3-4-5-8-14(20(21)26)13-15-16(10-11-17(23)19(15)25)22-12-7-6-9-18(22)24/h6-7,9-12,14H,2-5,8,13H2,1H3,(H2,21,26)
InChIKeyQRJVDJSGSWLNPH-UHFFFAOYSA-N
XLogP2.23
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
The IUPAC name of 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide (CID 140997341) is 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide.
What is the SMILES notation for 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
The canonical SMILES for 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide is CCCCCCC(CC1=C(n2ccccc2=O)C=CC(=O)C1=O)C(N)=O.
What is the InChIKey of 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
The InChIKey is QRJVDJSGSWLNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-3-4-5-8-14(20(21)26)13-15-16(10-11-17(23)19(15)25)22-12-7-6-9-18(22)24/h6-7,9-12,14H,2-5,8,13H2,1H3,(H2,21,26).
What are the key properties of 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide has a molecular weight of 356.42 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide is sourced from PubChem (CID 140997341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).