6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile

C18H18N2O2 — CID 11558406

IUPAC6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
SMILESCc1ccc(-c2cc(N3CCCCC3)c(C#N)c(=O)o2)cc1
InChIInChI=1S/C18H18N2O2/c1-13-5-7-14(8-6-13)17-11-16(15(12-19)18(21)22-17)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10H2,1H3
InChIKeyXRWQAJSVMIKRKF-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.48
Rot. Bonds2

About 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile

6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile (PubChem CID 11558406) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
PubChem CID11558406
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
SMILESCc1ccc(-c2cc(N3CCCCC3)c(C#N)c(=O)o2)cc1
InChIInChI=1S/C18H18N2O2/c1-13-5-7-14(8-6-13)17-11-16(15(12-19)18(21)22-17)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10H2,1H3
InChIKeyXRWQAJSVMIKRKF-UHFFFAOYSA-N
XLogP3.48
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile (CID 11558406) is 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile is Cc1ccc(-c2cc(N3CCCCC3)c(C#N)c(=O)o2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile?
The InChIKey is XRWQAJSVMIKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-5-7-14(8-6-13)17-11-16(15(12-19)18(21)22-17)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile?
6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile is sourced from PubChem (CID 11558406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).