1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile

C20H23ClN4O2 — CID 50889029

IUPAC1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1c(CN2CCN(C)CC2)c(O)n(Cc2ccccc2Cl)c(=O)c1C#N
InChIInChI=1S/C20H23ClN4O2/c1-14-16(11-22)19(26)25(12-15-5-3-4-6-18(15)21)20(27)17(14)13-24-9-7-23(2)8-10-24/h3-6,27H,7-10,12-13H2,1-2H3
InChIKeyXXDYZRWVAYTXFS-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.18
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile

1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 50889029) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID50889029
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1c(CN2CCN(C)CC2)c(O)n(Cc2ccccc2Cl)c(=O)c1C#N
InChIInChI=1S/C20H23ClN4O2/c1-14-16(11-22)19(26)25(12-15-5-3-4-6-18(15)21)20(27)17(14)13-24-9-7-23(2)8-10-24/h3-6,27H,7-10,12-13H2,1-2H3
InChIKeyXXDYZRWVAYTXFS-UHFFFAOYSA-N
XLogP2.18
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-6-hydroxy-4-methyl-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carbonitrile
CID 50887179
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118411
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile
CID 19118482
1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118440
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[2-(4-methylphenoxy)acetyl]-2-oxopyridine-3-carbonitrile
CID 19118427
1-[(2-chlorophenyl)methyl]-5-(2-ethoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118500
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118446
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
CID 19118520
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279898
1-[(2-chlorophenyl)methyl]-3-methylimidazolidine
CID 129042674
1-[(2-chlorophenyl)methyl]-5-[2-(2,4-dichlorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118499
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856451

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile (CID 50889029) is 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile is Cc1c(CN2CCN(C)CC2)c(O)n(Cc2ccccc2Cl)c(=O)c1C#N.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is XXDYZRWVAYTXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-14-16(11-22)19(26)25(12-15-5-3-4-6-18(15)21)20(27)17(14)13-24-9-7-23(2)8-10-24/h3-6,27H,7-10,12-13H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile?
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 386.88 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 50889029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).