acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C79H58N6O23 — CID 161388290

IUPACacetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESCC(=O)OC(C)=O.NC1CCC(=O)NC1=O.O=C(O)c1cc2ccccc2cc1C(=O)O.O=C1CCC(N2C(=O)c3cc4ccccc4cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1.O=C1OC(=O)c2cc3ccccc3cc21.O=C1OC(=O)c2cccc3cccc1c23
InChIInChI=1S/2C17H12N2O4.C12H8O4.2C12H6O3.C5H8N2O2.C4H6O3/c20-13-8-7-12(15(21)18-13)19-16(22)10-5-1-3-9-4-2-6-11(14(9)10)17(19)23;20-14-6-5-13(15(21)18-14)19-16(22)11-7-9-3-1-2-4-10(9)8-12(11)17(19)23;13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;6-3-1-2-4(8)7-5(3)9;1-3(5)7-4(2)6/h1-6,12H,7-8H2,(H,18,20,21);1-4,7-8,13H,5-6H2,(H,18,20,21);1-6H,(H,13,14)(H,15,16);2*1-6H;3H,1-2,6H2,(H,7,8,9);1-2H3
InChIKeyVSQHIAJLMJPVCO-UHFFFAOYSA-N
MW1459.35 g/mol
LogP7.87
Rot. Bonds4

About acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 161388290) has the molecular formula C79H58N6O23 and a molecular weight of 1459.35 g/mol. Its IUPAC name is acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Nameacetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID161388290
Molecular FormulaC79H58N6O23
Molecular Weight1459.35 g/mol
Exact Mass1458.36
IUPAC Nameacetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESCC(=O)OC(C)=O.NC1CCC(=O)NC1=O.O=C(O)c1cc2ccccc2cc1C(=O)O.O=C1CCC(N2C(=O)c3cc4ccccc4cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1.O=C1OC(=O)c2cc3ccccc3cc21.O=C1OC(=O)c2cccc3cccc1c23
InChIInChI=1S/2C17H12N2O4.C12H8O4.2C12H6O3.C5H8N2O2.C4H6O3/c20-13-8-7-12(15(21)18-13)19-16(22)10-5-1-3-9-4-2-6-11(14(9)10)17(19)23;20-14-6-5-13(15(21)18-14)19-16(22)11-7-9-3-1-2-4-10(9)8-12(11)17(19)23;13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;6-3-1-2-4(8)7-5(3)9;1-3(5)7-4(2)6/h1-6,12H,7-8H2,(H,18,20,21);1-4,7-8,13H,5-6H2,(H,18,20,21);1-6H,(H,13,14)(H,15,16);2*1-6H;3H,1-2,6H2,(H,7,8,9);1-2H3
InChIKeyVSQHIAJLMJPVCO-UHFFFAOYSA-N
XLogP7.87
TPSA444.00 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.35
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione with MolForge

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Related Compounds

bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione
CID 153385088
4-(2,2-dimethylpropyl)-2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione
CID 166816641
3-aminopiperidine-2,6-dione;4-bromo-2-benzofuran-1,3-dione;4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
CID 158910368
2-(2,6-dioxopiperidin-3-yl)-6-methyl-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 170402784
3-(10-bromo-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 167009359
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
3-(10-bromo-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)piperidine-2,6-dione
CID 163259237

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 161388290) is acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is CC(=O)OC(C)=O.NC1CCC(=O)NC1=O.O=C(O)c1cc2ccccc2cc1C(=O)O.O=C1CCC(N2C(=O)c3cc4ccccc4cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1.O=C1OC(=O)c2cc3ccccc3cc21.O=C1OC(=O)c2cccc3cccc1c23.
What is the InChIKey of acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is VSQHIAJLMJPVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N2O4.C12H8O4.2C12H6O3.C5H8N2O2.C4H6O3/c20-13-8-7-12(15(21)18-13)19-16(22)10-5-1-3-9-4-2-6-11(14(9)10)17(19)23;20-14-6-5-13(15(21)18-14)19-16(22)11-7-9-3-1-2-4-10(9)8-12(11)17(19)23;13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16;13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;6-3-1-2-4(8)7-5(3)9;1-3(5)7-4(2)6/h1-6,12H,7-8H2,(H,18,20,21);1-4,7-8,13H,5-6H2,(H,18,20,21);1-6H,(H,13,14)(H,15,16);2*1-6H;3H,1-2,6H2,(H,7,8,9);1-2H3.
What are the key properties of acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 1459.35 g/mol, XLogP of 7.87, 4 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;3-aminopiperidine-2,6-dione;benzo[f][2]benzofuran-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[de]isoquinoline-1,3-dione;2-(2,6-dioxopiperidin-3-yl)benzo[f]isoindole-1,3-dione;naphthalene-2,3-dicarboxylic acid;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 161388290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).