2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide

C22H22N4O8 — CID 21142278

IUPAC2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
SMILESCOC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[NH+]([O-])O)c1nc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C22H22N4O8/c1-10-7-14-15(8-11(10)2)25-20(28)18(23-14)17(22(30)34-4)19(27)21(29)24-13-6-5-12(33-3)9-16(13)26(31)32/h5-9,17,26,31H,1-4H3,(H,24,29)(H,25,28)
InChIKeyBRSRGXOATCYETF-UHFFFAOYSA-N
MW470.44 g/mol
LogP0.42
Rot. Bonds7

About 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide

2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide (PubChem CID 21142278) has the molecular formula C22H22N4O8 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide.

Molecular Properties

Compound Name2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
PubChem CID21142278
Molecular FormulaC22H22N4O8
Molecular Weight470.44 g/mol
Exact Mass470.14
IUPAC Name2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
SMILESCOC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[NH+]([O-])O)c1nc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C22H22N4O8/c1-10-7-14-15(8-11(10)2)25-20(28)18(23-14)17(22(30)34-4)19(27)21(29)24-13-6-5-12(33-3)9-16(13)26(31)32/h5-9,17,26,31H,1-4H3,(H,24,29)(H,25,28)
InChIKeyBRSRGXOATCYETF-UHFFFAOYSA-N
XLogP0.42
TPSA175.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-oxopropanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
CID 21142426
N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide
CID 21142089
methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525477
methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525513
ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 4657497
2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propanoic acid
CID 57363629
2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
CID 20844008
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
2-(2,5-dimethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 62337492
7-methoxy-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 77230400
N-hydroxy-4-methoxy-2-methylbenzeneamine oxide
CID 163166286
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide?
The IUPAC name of 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide (CID 21142278) is 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide.
What is the SMILES notation for 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide?
The canonical SMILES for 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide is COC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[NH+]([O-])O)c1nc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide?
The InChIKey is BRSRGXOATCYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O8/c1-10-7-14-15(8-11(10)2)25-20(28)18(23-14)17(22(30)34-4)19(27)21(29)24-13-6-5-12(33-3)9-16(13)26(31)32/h5-9,17,26,31H,1-4H3,(H,24,29)(H,25,28).
What are the key properties of 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide?
2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide has a molecular weight of 470.44 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide is sourced from PubChem (CID 21142278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).