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

C20H24N2O4 — CID 140997336

IUPACN-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide
SMILESCCCCCCCC(=O)NCC1=C(n2ccccc2=O)C=CC(=O)C1=O
InChIInChI=1S/C20H24N2O4/c1-2-3-4-5-6-9-18(24)21-14-15-16(11-12-17(23)20(15)26)22-13-8-7-10-19(22)25/h7-8,10-13H,2-6,9,14H2,1H3,(H,21,24)
InChIKeyAJDDZBJLPKCYLT-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.24
Rot. Bonds9

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

N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide (PubChem CID 140997336) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide.

Molecular Properties

Compound NameN-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide
PubChem CID140997336
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide
SMILESCCCCCCCC(=O)NCC1=C(n2ccccc2=O)C=CC(=O)C1=O
InChIInChI=1S/C20H24N2O4/c1-2-3-4-5-6-9-18(24)21-14-15-16(11-12-17(23)20(15)26)22-13-8-7-10-19(22)25/h7-8,10-13H,2-6,9,14H2,1H3,(H,21,24)
InChIKeyAJDDZBJLPKCYLT-UHFFFAOYSA-N
XLogP2.24
TPSA85.24 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 ≤ 52.24
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 N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
The IUPAC name of N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide (CID 140997336) is N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide.
What is the SMILES notation for N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
The canonical SMILES for N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide is CCCCCCCC(=O)NCC1=C(n2ccccc2=O)C=CC(=O)C1=O.
What is the InChIKey of N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
The InChIKey is AJDDZBJLPKCYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-3-4-5-6-9-18(24)21-14-15-16(11-12-17(23)20(15)26)22-13-8-7-10-19(22)25/h7-8,10-13H,2-6,9,14H2,1H3,(H,21,24).
What are the key properties of N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide?
N-[[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 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,6-dioxo-2-(2-oxo-1-pyridinyl)cyclohexa-1,3-dien-1-yl]methyl]octanamide is sourced from PubChem (CID 140997336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).