4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid

C15H16N4O7 — CID 67626327

IUPAC4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid
SMILESCOc1nc2cc([N+](=O)[O-])cc(CC(CC(=O)O)C(N)=O)c2nc1OC
InChIInChI=1S/C15H16N4O7/c1-25-14-15(26-2)18-12-7(3-8(13(16)22)5-11(20)21)4-9(19(23)24)6-10(12)17-14/h4,6,8H,3,5H2,1-2H3,(H2,16,22)(H,20,21)
InChIKeyBAQXTEUHZXZFGY-UHFFFAOYSA-N
MW364.31 g/mol
LogP0.67
Rot. Bonds8

About 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid

4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid (PubChem CID 67626327) has the molecular formula C15H16N4O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid
PubChem CID67626327
Molecular FormulaC15H16N4O7
Molecular Weight364.31 g/mol
Exact Mass364.10
IUPAC Name4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid
SMILESCOc1nc2cc([N+](=O)[O-])cc(CC(CC(=O)O)C(N)=O)c2nc1OC
InChIInChI=1S/C15H16N4O7/c1-25-14-15(26-2)18-12-7(3-8(13(16)22)5-11(20)21)4-9(19(23)24)6-10(12)17-14/h4,6,8H,3,5H2,1-2H3,(H2,16,22)(H,20,21)
InChIKeyBAQXTEUHZXZFGY-UHFFFAOYSA-N
XLogP0.67
TPSA167.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid (CID 67626327) is 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid is COc1nc2cc([N+](=O)[O-])cc(CC(CC(=O)O)C(N)=O)c2nc1OC.
What is the InChIKey of 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid?
The InChIKey is BAQXTEUHZXZFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O7/c1-25-14-15(26-2)18-12-7(3-8(13(16)22)5-11(20)21)4-9(19(23)24)6-10(12)17-14/h4,6,8H,3,5H2,1-2H3,(H2,16,22)(H,20,21).
What are the key properties of 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid?
4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid has a molecular weight of 364.31 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 67626327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).