benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

C39H47N7O11 — CID 159329094

IUPACbenzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESCCOC(=O)CCC(=O)C(=O)OCC.CCOC(=O)CCc1nc2ccccc2[nH]c1=O.Nc1ccccc1N.O=C(CCc1nc2ccccc2[nH]c1=O)NO
InChIInChI=1S/C13H14N2O3.C11H11N3O3.C9H14O5.C6H8N2/c1-2-18-12(16)8-7-11-13(17)15-10-6-4-3-5-9(10)14-11;15-10(14-17)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9;1-3-13-8(11)6-5-7(10)9(12)14-4-2;7-5-3-1-2-4-6(5)8/h3-6H,2,7-8H2,1H3,(H,15,17);1-4,17H,5-6H2,(H,13,16)(H,14,15);3-6H2,1-2H3;1-4H,7-8H2
InChIKeyLESZYLDGOXOCHB-UHFFFAOYSA-N
MW789.84 g/mol
LogP3.09
Rot. Bonds13

About benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (PubChem CID 159329094) has the molecular formula C39H47N7O11 and a molecular weight of 789.84 g/mol. Its IUPAC name is benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.

Molecular Properties

Compound Namebenzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
PubChem CID159329094
Molecular FormulaC39H47N7O11
Molecular Weight789.84 g/mol
Exact Mass789.33
IUPAC Namebenzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESCCOC(=O)CCC(=O)C(=O)OCC.CCOC(=O)CCc1nc2ccccc2[nH]c1=O.Nc1ccccc1N.O=C(CCc1nc2ccccc2[nH]c1=O)NO
InChIInChI=1S/C13H14N2O3.C11H11N3O3.C9H14O5.C6H8N2/c1-2-18-12(16)8-7-11-13(17)15-10-6-4-3-5-9(10)14-11;15-10(14-17)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9;1-3-13-8(11)6-5-7(10)9(12)14-4-2;7-5-3-1-2-4-6(5)8/h3-6H,2,7-8H2,1H3,(H,15,17);1-4,17H,5-6H2,(H,13,16)(H,14,15);3-6H2,1-2H3;1-4H,7-8H2
InChIKeyLESZYLDGOXOCHB-UHFFFAOYSA-N
XLogP3.09
TPSA288.84 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.84
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 3289230
(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 1300937
N-(4-ethoxyphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164677
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
N-(4-methyl-2-pyridinyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164738
N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 82299514
(2-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 956284
(4-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 3158558
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338901
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The IUPAC name of benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (CID 159329094) is benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.
What is the SMILES notation for benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The canonical SMILES for benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is CCOC(=O)CCC(=O)C(=O)OCC.CCOC(=O)CCc1nc2ccccc2[nH]c1=O.Nc1ccccc1N.O=C(CCc1nc2ccccc2[nH]c1=O)NO.
What is the InChIKey of benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The InChIKey is LESZYLDGOXOCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.C11H11N3O3.C9H14O5.C6H8N2/c1-2-18-12(16)8-7-11-13(17)15-10-6-4-3-5-9(10)14-11;15-10(14-17)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9;1-3-13-8(11)6-5-7(10)9(12)14-4-2;7-5-3-1-2-4-6(5)8/h3-6H,2,7-8H2,1H3,(H,15,17);1-4,17H,5-6H2,(H,13,16)(H,14,15);3-6H2,1-2H3;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide has a molecular weight of 789.84 g/mol, XLogP of 3.09, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is sourced from PubChem (CID 159329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).