3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid

C14H18N2O5 — CID 82157446

IUPAC3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)N(CCC(=O)O)C(=O)C(C)N2
InChIInChI=1S/C14H18N2O5/c1-8-14(19)16(5-4-13(17)18)10-7-12(21-3)11(20-2)6-9(10)15-8/h6-8,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyMHIQGSVIXWXTRW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.33
Rot. Bonds5

About 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid

3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid (PubChem CID 82157446) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
PubChem CID82157446
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)N(CCC(=O)O)C(=O)C(C)N2
InChIInChI=1S/C14H18N2O5/c1-8-14(19)16(5-4-13(17)18)10-7-12(21-3)11(20-2)6-9(10)15-8/h6-8,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyMHIQGSVIXWXTRW-UHFFFAOYSA-N
XLogP1.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
The IUPAC name of 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid (CID 82157446) is 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
The canonical SMILES for 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid is COc1cc2c(cc1OC)N(CCC(=O)O)C(=O)C(C)N2.
What is the InChIKey of 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
The InChIKey is MHIQGSVIXWXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8-14(19)16(5-4-13(17)18)10-7-12(21-3)11(20-2)6-9(10)15-8/h6-8,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid is sourced from PubChem (CID 82157446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).