methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate

C22H20N4O7 — CID 92642928

IUPACmethyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate
SMILESCOC(=O)[C@@H](Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O7/c1-11-7-16-17(8-12(11)2)25-20(28)18(24-16)10-15(22(30)33-3)19(27)21(29)23-13-5-4-6-14(9-13)26(31)32/h4-9,15H,10H2,1-3H3,(H,23,29)(H,25,28)/t15-/m0/s1
InChIKeyNDNFYUQTMUJKLA-HNNXBMFYSA-N
MW452.42 g/mol
LogP1.99
Rot. Bonds7

About methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate

methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate (PubChem CID 92642928) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate
PubChem CID92642928
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Namemethyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate
SMILESCOC(=O)[C@@H](Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O7/c1-11-7-16-17(8-12(11)2)25-20(28)18(24-16)10-15(22(30)33-3)19(27)21(29)23-13-5-4-6-14(9-13)26(31)32/h4-9,15H,10H2,1-3H3,(H,23,29)(H,25,28)/t15-/m0/s1
InChIKeyNDNFYUQTMUJKLA-HNNXBMFYSA-N
XLogP1.99
TPSA161.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate?
The IUPAC name of methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate (CID 92642928) is methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate.
What is the SMILES notation for methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate?
The canonical SMILES for methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate is COC(=O)[C@@H](Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate?
The InChIKey is NDNFYUQTMUJKLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-11-7-16-17(8-12(11)2)25-20(28)18(24-16)10-15(22(30)33-3)19(27)21(29)23-13-5-4-6-14(9-13)26(31)32/h4-9,15H,10H2,1-3H3,(H,23,29)(H,25,28)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate?
methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate has a molecular weight of 452.42 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(3-nitroanilino)-3,4-dioxobutanoate is sourced from PubChem (CID 92642928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).