3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

C23H25N3O2 — CID 156609502

IUPAC3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCN(CC=Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H25N3O2/c27-22(17-21-19-10-4-5-11-20(19)23(28)24-21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2,(H,24,28)
InChIKeyPLHWTZZBHSVMHJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.72
Rot. Bonds5

About 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one (PubChem CID 156609502) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
PubChem CID156609502
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCN(CC=Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H25N3O2/c27-22(17-21-19-10-4-5-11-20(19)23(28)24-21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2,(H,24,28)
InChIKeyPLHWTZZBHSVMHJ-UHFFFAOYSA-N
XLogP2.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 9119554
5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
CID 71705445
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9452103
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]fluoren-9-one
CID 23855199

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one (CID 156609502) is 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC(=O)N2CCN(CC=Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is PLHWTZZBHSVMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-22(17-21-19-10-4-5-11-20(19)23(28)24-21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2,(H,24,28).
What are the key properties of 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 375.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156609502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).