5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

C21H23ClN4O2 — CID 46559612

IUPAC5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClN4O2/c1-14-16(15(2)24-21(28)17(14)13-23)7-8-20(27)26-11-9-25(10-12-26)19-6-4-3-5-18(19)22/h3-6H,7-12H2,1-2H3,(H,24,28)
InChIKeyNKKVFDLGZCXNBW-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.80
Rot. Bonds4

About 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 46559612) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID46559612
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClN4O2/c1-14-16(15(2)24-21(28)17(14)13-23)7-8-20(27)26-11-9-25(10-12-26)19-6-4-3-5-18(19)22/h3-6H,7-12H2,1-2H3,(H,24,28)
InChIKeyNKKVFDLGZCXNBW-UHFFFAOYSA-N
XLogP2.80
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 27799950
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 9268152
5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 55863025
1-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 167829502
(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808908
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile
CID 26766556
4,6-dimethyl-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 41143827
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 46461753
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide
CID 55483862
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-(2H-triazol-4-ylmethyl)piperidin-1-yl]propyl]-1H-pyridine-3-carbonitrile
CID 167979455
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 55385472

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 46559612) is 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is NKKVFDLGZCXNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-16(15(2)24-21(28)17(14)13-23)7-8-20(27)26-11-9-25(10-12-26)19-6-4-3-5-18(19)22/h3-6H,7-12H2,1-2H3,(H,24,28).
What are the key properties of 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 398.89 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 46559612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).