2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

C21H23ClN4O2 — CID 86686014

IUPAC2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyOJUCGPLOGDSVSR-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.30
Rot. Bonds2

About 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (PubChem CID 86686014) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
PubChem CID86686014
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyOJUCGPLOGDSVSR-UHFFFAOYSA-N
XLogP3.30
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one with MolForge

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Related Compounds

7-Chloro-2-(3-((9-(pyridin-4-yl)-3,9-diazaspiro(5.5)undecan-3-yl)carbonyl)phenyl)-2,3-dihydroisoindol-1-one
CID 11848206
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
CID 25134265
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 57403171
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
5-Chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 86344019
5-Chloro-3,3-dimethyl-2-[5-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]isoindol-1-one
CID 89599844
US10035804, Example 1
CID 121270219
US10035804, Example 2
CID 121270230
US10035804, Example 7
CID 121270557
N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]ethyl]methanesulfonamide
CID 146171289
4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
CID 71458203

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (CID 86686014) is 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is CC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1.
What is the InChIKey of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The InChIKey is OJUCGPLOGDSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one has a molecular weight of 398.89 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 86686014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).