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

C22H20BrN3O5 — CID 4085383

IUPACmethyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate
SMILESCOC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O5/c1-11-8-16-17(9-12(11)2)26-20(28)18(25-16)10-15(22(30)31-3)19(27)21(29)24-14-6-4-13(23)5-7-14/h4-9,15H,10H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyIYPMXPRRRQWMRQ-UHFFFAOYSA-N
MW486.32 g/mol
LogP2.84
Rot. Bonds6

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

methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate (PubChem CID 4085383) has the molecular formula C22H20BrN3O5 and a molecular weight of 486.32 g/mol. Its IUPAC name is methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate
PubChem CID4085383
Molecular FormulaC22H20BrN3O5
Molecular Weight486.32 g/mol
Exact Mass485.06
IUPAC Namemethyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate
SMILESCOC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O5/c1-11-8-16-17(9-12(11)2)26-20(28)18(25-16)10-15(22(30)31-3)19(27)21(29)24-14-6-4-13(23)5-7-14/h4-9,15H,10H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyIYPMXPRRRQWMRQ-UHFFFAOYSA-N
XLogP2.84
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate?
The IUPAC name of methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate (CID 4085383) is methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate?
The canonical SMILES for methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate is COC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate?
The InChIKey is IYPMXPRRRQWMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O5/c1-11-8-16-17(9-12(11)2)26-20(28)18(25-16)10-15(22(30)31-3)19(27)21(29)24-14-6-4-13(23)5-7-14/h4-9,15H,10H2,1-3H3,(H,24,29)(H,26,28).
What are the key properties of methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate?
methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate has a molecular weight of 486.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate is sourced from PubChem (CID 4085383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).