dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H19N3O9 — CID 168632577

IUPACdimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)COC1
InChIInChI=1S/C21H19N3O9/c1-31-20(29)13-8-33-9-23(16(13)21(30)32-2)10-3-4-11-12(7-10)19(28)24(18(11)27)14-5-6-15(25)22-17(14)26/h3-4,7,14H,5-6,8-9H2,1-2H3,(H,22,25,26)
InChIKeyQCJSRQYJESOVBN-UHFFFAOYSA-N
MW457.40 g/mol
LogP-0.52
Rot. Bonds4

About dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632577) has the molecular formula C21H19N3O9 and a molecular weight of 457.40 g/mol. Its IUPAC name is dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632577
Molecular FormulaC21H19N3O9
Molecular Weight457.40 g/mol
Exact Mass457.11
IUPAC Namedimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)COC1
InChIInChI=1S/C21H19N3O9/c1-31-20(29)13-8-33-9-23(16(13)21(30)32-2)10-3-4-11-12(7-10)19(28)24(18(11)27)14-5-6-15(25)22-17(14)26/h3-4,7,14H,5-6,8-9H2,1-2H3,(H,22,25,26)
InChIKeyQCJSRQYJESOVBN-UHFFFAOYSA-N
XLogP-0.52
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633804
dimethyl 3-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634218
dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635132
dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633827
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
aniline;N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 159636176
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]cubane-1-carboxylate
CID 171393695
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid
CID 175094925
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632577) is dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)COC1.
What is the InChIKey of dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QCJSRQYJESOVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O9/c1-31-20(29)13-8-33-9-23(16(13)21(30)32-2)10-3-4-11-12(7-10)19(28)24(18(11)27)14-5-6-15(25)22-17(14)26/h3-4,7,14H,5-6,8-9H2,1-2H3,(H,22,25,26).
What are the key properties of dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 457.40 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).