2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate

C22H23N2O6- — CID 7305589

IUPAC2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate
SMILESCC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)/C(=N/CC(=O)[O-])C1
InChIInChI=1S/C22H24N2O6/c1-22(2)10-15(23-12-18(27)28)19(17(26)11-22)16(25)8-5-9-24-20(29)13-6-3-4-7-14(13)21(24)30/h3-4,6-7,19H,5,8-12H2,1-2H3,(H,27,28)/p-1/b23-15+
InChIKeySOPDPFYYKNSNNA-HZHRSRAPSA-M
MW411.43 g/mol
LogP0.83
Rot. Bonds7

About 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate

2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate (PubChem CID 7305589) has the molecular formula C22H23N2O6- and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate.

Molecular Properties

Compound Name2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate
PubChem CID7305589
Molecular FormulaC22H23N2O6-
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate
SMILESCC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)/C(=N/CC(=O)[O-])C1
InChIInChI=1S/C22H24N2O6/c1-22(2)10-15(23-12-18(27)28)19(17(26)11-22)16(25)8-5-9-24-20(29)13-6-3-4-7-14(13)21(24)30/h3-4,6-7,19H,5,8-12H2,1-2H3,(H,27,28)/p-1/b23-15+
InChIKeySOPDPFYYKNSNNA-HZHRSRAPSA-M
XLogP0.83
TPSA124.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate with MolForge

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Related Compounds

2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
CID 7305583
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione
CID 1076054
[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
CID 7304541
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
CID 135448664
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate?
The IUPAC name of 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate (CID 7305589) is 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate.
What is the SMILES notation for 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate?
The canonical SMILES for 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate is CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)/C(=N/CC(=O)[O-])C1.
What is the InChIKey of 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate?
The InChIKey is SOPDPFYYKNSNNA-HZHRSRAPSA-M. The full InChI is InChI=1S/C22H24N2O6/c1-22(2)10-15(23-12-18(27)28)19(17(26)11-22)16(25)8-5-9-24-20(29)13-6-3-4-7-14(13)21(24)30/h3-4,6-7,19H,5,8-12H2,1-2H3,(H,27,28)/p-1/b23-15+.
What are the key properties of 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate?
2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate has a molecular weight of 411.43 g/mol, XLogP of 0.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate is sourced from PubChem (CID 7305589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).