8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid

C22H24N2O6 — CID 148674533

IUPAC8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid
SMILESC=C1CCC(N2C(=O)c3ccc(CCC(=O)CCCCC(=O)O)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H24N2O6/c1-13-6-11-18(20(28)23-13)24-21(29)16-10-8-14(12-17(16)22(24)30)7-9-15(25)4-2-3-5-19(26)27/h8,10,12,18H,1-7,9,11H2,(H,23,28)(H,26,27)
InChIKeyNQJOLYCQNHONEX-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.22
Rot. Bonds9

About 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid

8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid (PubChem CID 148674533) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid.

Molecular Properties

Compound Name8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid
PubChem CID148674533
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid
SMILESC=C1CCC(N2C(=O)c3ccc(CCC(=O)CCCCC(=O)O)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H24N2O6/c1-13-6-11-18(20(28)23-13)24-21(29)16-10-8-14(12-17(16)22(24)30)7-9-15(25)4-2-3-5-19(26)27/h8,10,12,18H,1-7,9,11H2,(H,23,28)(H,26,27)
InChIKeyNQJOLYCQNHONEX-UHFFFAOYSA-N
XLogP2.22
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
CID 164985332
6-[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoic acid
CID 175555281

Frequently Asked Questions

What is the IUPAC name of 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid?
The IUPAC name of 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid (CID 148674533) is 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid.
What is the SMILES notation for 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid?
The canonical SMILES for 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid is C=C1CCC(N2C(=O)c3ccc(CCC(=O)CCCCC(=O)O)cc3C2=O)C(=O)N1.
What is the InChIKey of 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid?
The InChIKey is NQJOLYCQNHONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13-6-11-18(20(28)23-13)24-21(29)16-10-8-14(12-17(16)22(24)30)7-9-15(25)4-2-3-5-19(26)27/h8,10,12,18H,1-7,9,11H2,(H,23,28)(H,26,27).
What are the key properties of 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid?
8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-oxooctanoic acid is sourced from PubChem (CID 148674533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).