3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride

C21H25ClN4O2 — CID 134145085

IUPAC3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride
SMILESCc1ccc(N2C(=O)c3ccccc3C2CC(=O)N2CCN(C)CC2)nc1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-15-7-8-19(22-14-15)25-18(16-5-3-4-6-17(16)21(25)27)13-20(26)24-11-9-23(2)10-12-24;/h3-8,14,18H,9-13H2,1-2H3;1H
InChIKeyLSBSJWIPWZGGIM-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.68
Rot. Bonds3

About 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride (PubChem CID 134145085) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride
PubChem CID134145085
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride
SMILESCc1ccc(N2C(=O)c3ccccc3C2CC(=O)N2CCN(C)CC2)nc1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-15-7-8-19(22-14-15)25-18(16-5-3-4-6-17(16)21(25)27)13-20(26)24-11-9-23(2)10-12-24;/h3-8,14,18H,9-13H2,1-2H3;1H
InChIKeyLSBSJWIPWZGGIM-UHFFFAOYSA-N
XLogP2.68
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride with MolForge

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Related Compounds

Imnopitant
CID 9808518
2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135905416
4-Methyl-2-phthalimidopyridine
CID 10999049
N'-(Pyrrolidino(2,1-B)Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea
CID 445840
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726
2-Ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470736
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
6-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]piperidin-1-yl]pyridine-3-carboxamide
CID 132085570
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
1-(4-Methylbenzoyl)-4-(2-pyridinyl)piperazine
CID 706998

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride (CID 134145085) is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride is Cc1ccc(N2C(=O)c3ccccc3C2CC(=O)N2CCN(C)CC2)nc1.Cl.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
The InChIKey is LSBSJWIPWZGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c1-15-7-8-19(22-14-15)25-18(16-5-3-4-6-17(16)21(25)27)13-20(26)24-11-9-23(2)10-12-24;/h3-8,14,18H,9-13H2,1-2H3;1H.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 134145085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).