4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride

C16H23ClN4O2 — CID 119260202

IUPAC4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C16H22N4O2.ClH/c1-10-9-18-6-7-20(10)15(21)5-4-13-11(2)14(8-17)16(22)19-12(13)3;/h10,18H,4-7,9H2,1-3H3,(H,19,22);1H
InChIKeyWPDAMLZXWZUQTL-UHFFFAOYSA-N
MW338.84 g/mol
LogP1.04
Rot. Bonds3

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

4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride (PubChem CID 119260202) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride
PubChem CID119260202
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C16H22N4O2.ClH/c1-10-9-18-6-7-20(10)15(21)5-4-13-11(2)14(8-17)16(22)19-12(13)3;/h10,18H,4-7,9H2,1-3H3,(H,19,22);1H
InChIKeyWPDAMLZXWZUQTL-UHFFFAOYSA-N
XLogP1.04
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethyl-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 41143827
4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile
CID 47076345
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 97001515
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784133
3-amino-N-[[1-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578609
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46559612
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-(2H-triazol-4-ylmethyl)piperidin-1-yl]propyl]-1H-pyridine-3-carbonitrile
CID 167979455
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 9268152
5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 27799950
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N,N-dicyclopentylpropanamide
CID 75364447
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N,N-diethylpropanamide
CID 46546542

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride (CID 119260202) is 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCNCC1C.Cl.
What is the InChIKey of 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride?
The InChIKey is WPDAMLZXWZUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.ClH/c1-10-9-18-6-7-20(10)15(21)5-4-13-11(2)14(8-17)16(22)19-12(13)3;/h10,18H,4-7,9H2,1-3H3,(H,19,22);1H.
What are the key properties of 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride?
4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 119260202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).