4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile

C20H22N4O2 — CID 56898970

IUPAC4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccccc1CN1CCN(C(=O)c2c[nH]c(=O)c(C#N)c2C)CC1
InChIInChI=1S/C20H22N4O2/c1-14-5-3-4-6-16(14)13-23-7-9-24(10-8-23)20(26)18-12-22-19(25)17(11-21)15(18)2/h3-6,12H,7-10,13H2,1-2H3,(H,22,25)
InChIKeyBEDXUGMVSPKHGB-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.82
Rot. Bonds3

About 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile

4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 56898970) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID56898970
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccccc1CN1CCN(C(=O)c2c[nH]c(=O)c(C#N)c2C)CC1
InChIInChI=1S/C20H22N4O2/c1-14-5-3-4-6-16(14)13-23-7-9-24(10-8-23)20(26)18-12-22-19(25)17(11-21)15(18)2/h3-6,12H,7-10,13H2,1-2H3,(H,22,25)
InChIKeyBEDXUGMVSPKHGB-UHFFFAOYSA-N
XLogP1.82
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 56898970) is 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1ccccc1CN1CCN(C(=O)c2c[nH]c(=O)c(C#N)c2C)CC1.
What is the InChIKey of 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is BEDXUGMVSPKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-5-3-4-6-16(14)13-23-7-9-24(10-8-23)20(26)18-12-22-19(25)17(11-21)15(18)2/h3-6,12H,7-10,13H2,1-2H3,(H,22,25).
What are the key properties of 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile?
4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 56898970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).