4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid

C23H22N2O5 — CID 134084889

IUPAC4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCOc1ccccc1CN1C(=O)CN(C(=O)/C=C/C2CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H22N2O5/c1-30-20-5-3-2-4-17(20)13-24-18-10-9-16(23(28)29)12-19(18)25(14-22(24)27)21(26)11-8-15-6-7-15/h2-5,8-12,15H,6-7,13-14H2,1H3,(H,28,29)/b11-8+
InChIKeyHPSHYAQYAPOPOU-DHZHZOJOSA-N
MW406.44 g/mol
LogP3.24
Rot. Bonds6

About 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid

4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084889) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
PubChem CID134084889
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCOc1ccccc1CN1C(=O)CN(C(=O)/C=C/C2CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H22N2O5/c1-30-20-5-3-2-4-17(20)13-24-18-10-9-16(23(28)29)12-19(18)25(14-22(24)27)21(26)11-8-15-6-7-15/h2-5,8-12,15H,6-7,13-14H2,1H3,(H,28,29)/b11-8+
InChIKeyHPSHYAQYAPOPOU-DHZHZOJOSA-N
XLogP3.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084866
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
2-[(2-methoxyphenyl)methyl]isoindole-5-carboxylic acid
CID 82163637
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62023502
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
2-[(4R)-1-[(2-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 125296367
4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084785
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (CID 134084889) is 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is COc1ccccc1CN1C(=O)CN(C(=O)/C=C/C2CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The InChIKey is HPSHYAQYAPOPOU-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-30-20-5-3-2-4-17(20)13-24-18-10-9-16(23(28)29)12-19(18)25(14-22(24)27)21(26)11-8-15-6-7-15/h2-5,8-12,15H,6-7,13-14H2,1H3,(H,28,29)/b11-8+.
What are the key properties of 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).