(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C20H24N4O4 — CID 146313177

IUPAC(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H24N4O4/c1-3-4-19(25)24-13(2)9-22(20(26)27)18-7-14(5-6-17(18)24)15-8-21-23(10-15)16-11-28-12-16/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyAXCFBEWUNZHCDY-ZDUSSCGKSA-N
MW384.44 g/mol
LogP3.14
Rot. Bonds4

About (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313177) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID146313177
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H24N4O4/c1-3-4-19(25)24-13(2)9-22(20(26)27)18-7-14(5-6-17(18)24)15-8-21-23(10-15)16-11-28-12-16/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyAXCFBEWUNZHCDY-ZDUSSCGKSA-N
XLogP3.14
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-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

(3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313202
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
1-[2-methyl-4-(oxane-4-carbonyl)-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078998
(3-fluorooxetan-3-yl)methyl (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079089
pyridin-4-yl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080001
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313073
(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313098
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080000

Frequently Asked Questions

What is the IUPAC name of (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313177) is (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CCCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is AXCFBEWUNZHCDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-4-19(25)24-13(2)9-22(20(26)27)18-7-14(5-6-17(18)24)15-8-21-23(10-15)16-11-28-12-16/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).