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

C24H18N4O5 — CID 58307246

IUPACN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4cnc5ccccc5n4)c3C2=O)C(=O)C1
InChIInChI=1S/C24H18N4O5/c29-14-8-9-19(20(30)10-14)28-23(32)15-5-3-4-13(21(15)24(28)33)11-26-22(31)18-12-25-16-6-1-2-7-17(16)27-18/h1-7,12,19H,8-11H2,(H,26,31)
InChIKeyMBDOUTAXYBKRIX-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.85
Rot. Bonds4

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

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 58307246) has the molecular formula C24H18N4O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
PubChem CID58307246
Molecular FormulaC24H18N4O5
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4cnc5ccccc5n4)c3C2=O)C(=O)C1
InChIInChI=1S/C24H18N4O5/c29-14-8-9-19(20(30)10-14)28-23(32)15-5-3-4-13(21(15)24(28)33)11-26-22(31)18-12-25-16-6-1-2-7-17(16)27-18/h1-7,12,19H,8-11H2,(H,26,31)
InChIKeyMBDOUTAXYBKRIX-UHFFFAOYSA-N
XLogP1.85
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.85
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'}

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Related Compounds

3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58307284
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58307267
N-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 163967404
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide
CID 58307187
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 58827322
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-(hydroxymethyl)benzamide
CID 71213468
N-[(2-methylphenyl)methyl]quinoxaline-2-carboxamide
CID 17418457
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-hydrazinylbenzamide
CID 169042129

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide (CID 58307246) is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4cnc5ccccc5n4)c3C2=O)C(=O)C1.
What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is MBDOUTAXYBKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5/c29-14-8-9-19(20(30)10-14)28-23(32)15-5-3-4-13(21(15)24(28)33)11-26-22(31)18-12-25-16-6-1-2-7-17(16)27-18/h1-7,12,19H,8-11H2,(H,26,31).
What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide?
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 1.85, 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]quinoxaline-2-carboxamide is sourced from PubChem (CID 58307246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).