2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione

C24H22N2O4 — CID 157230699

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(CCC(=O)Cc4ccccc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H22N2O4/c1-15-7-12-21(22(28)25-15)26-23(29)19-11-9-17(14-20(19)24(26)30)8-10-18(27)13-16-5-3-2-4-6-16/h2-6,9,11,14,21H,1,7-8,10,12-13H2,(H,25,28)
InChIKeyAUBIJWYNGGSJAO-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.82
Rot. Bonds6

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione (PubChem CID 157230699) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
PubChem CID157230699
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(CCC(=O)Cc4ccccc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H22N2O4/c1-15-7-12-21(22(28)25-15)26-23(29)19-11-9-17(14-20(19)24(26)30)8-10-18(27)13-16-5-3-2-4-6-16/h2-6,9,11,14,21H,1,7-8,10,12-13H2,(H,25,28)
InChIKeyAUBIJWYNGGSJAO-UHFFFAOYSA-N
XLogP2.82
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione with MolForge

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Related Compounds

8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid
CID 148674533
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
CID 164985332
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione
CID 165021621
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165065193
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165026091
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione (CID 157230699) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(CCC(=O)Cc4ccccc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione?
The InChIKey is AUBIJWYNGGSJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-7-12-21(22(28)25-15)26-23(29)19-11-9-17(14-20(19)24(26)30)8-10-18(27)13-16-5-3-2-4-6-16/h2-6,9,11,14,21H,1,7-8,10,12-13H2,(H,25,28).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione has a molecular weight of 402.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 157230699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).