2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one

C18H23N3O2 — CID 91269283

IUPAC2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one
SMILESCC(=O)CCCCCCN(c1ccccn1)c1cc(=O)cc[nH]1
InChIInChI=1S/C18H23N3O2/c1-15(22)8-4-2-3-7-13-21(17-9-5-6-11-19-17)18-14-16(23)10-12-20-18/h5-6,9-12,14H,2-4,7-8,13H2,1H3,(H,20,23)
InChIKeyMWOCQAZPZNYKJK-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.45
Rot. Bonds9

About 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one

2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one (PubChem CID 91269283) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one
PubChem CID91269283
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one
SMILESCC(=O)CCCCCCN(c1ccccn1)c1cc(=O)cc[nH]1
InChIInChI=1S/C18H23N3O2/c1-15(22)8-4-2-3-7-13-21(17-9-5-6-11-19-17)18-14-16(23)10-12-20-18/h5-6,9-12,14H,2-4,7-8,13H2,1H3,(H,20,23)
InChIKeyMWOCQAZPZNYKJK-UHFFFAOYSA-N
XLogP3.45
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one?
The IUPAC name of 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one (CID 91269283) is 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one.
What is the SMILES notation for 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one?
The canonical SMILES for 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one is CC(=O)CCCCCCN(c1ccccn1)c1cc(=O)cc[nH]1.
What is the InChIKey of 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one?
The InChIKey is MWOCQAZPZNYKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-15(22)8-4-2-3-7-13-21(17-9-5-6-11-19-17)18-14-16(23)10-12-20-18/h5-6,9-12,14H,2-4,7-8,13H2,1H3,(H,20,23).
What are the key properties of 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one?
2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one has a molecular weight of 313.40 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one is sourced from PubChem (CID 91269283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).