N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

C23H18N2O7 — CID 58307284

IUPACN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3C2=O)C(=O)C1
InChIInChI=1S/C23H18N2O7/c26-14-5-6-16(17(27)9-14)25-22(29)15-3-1-2-13(20(15)23(25)30)10-24-21(28)12-4-7-18-19(8-12)32-11-31-18/h1-4,7-8,16H,5-6,9-11H2,(H,24,28)
InChIKeyRBKGGJLHUVMVQL-UHFFFAOYSA-N
MW434.40 g/mol
LogP1.63
Rot. Bonds4

About N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 58307284) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID58307284
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3C2=O)C(=O)C1
InChIInChI=1S/C23H18N2O7/c26-14-5-6-16(17(27)9-14)25-22(29)15-3-1-2-13(20(15)23(25)30)10-24-21(28)12-4-7-18-19(8-12)32-11-31-18/h1-4,7-8,16H,5-6,9-11H2,(H,24,28)
InChIKeyRBKGGJLHUVMVQL-UHFFFAOYSA-N
XLogP1.63
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
CID 58307246
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide
CID 170652362
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-(hydroxymethyl)benzamide
CID 71213468
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-hydrazinylbenzamide
CID 169042129
N-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 163967404
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108540330
N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91819404
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
3-(aminomethyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-hydroxybenzamide
CID 169049479

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 58307284) is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3C2=O)C(=O)C1.
What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RBKGGJLHUVMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7/c26-14-5-6-16(17(27)9-14)25-22(29)15-3-1-2-13(20(15)23(25)30)10-24-21(28)12-4-7-18-19(8-12)32-11-31-18/h1-4,7-8,16H,5-6,9-11H2,(H,24,28).
What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 434.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58307284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).