(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C20H25N5O3 — CID 118079003

IUPAC(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(C[C@@H]4CCNC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H25N5O3/c1-13-10-24(20(27)28)19-7-16(3-4-18(19)25(13)14(2)26)17-9-22-23(12-17)11-15-5-6-21-8-15/h3-4,7,9,12-13,15,21H,5-6,8,10-11H2,1-2H3,(H,27,28)/t13-,15+/m0/s1
InChIKeyVBLGQWLQFRNAHJ-DZGCQCFKSA-N
MW383.45 g/mol
LogP2.40
Rot. Bonds3

About (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079003) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079003
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(C[C@@H]4CCNC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H25N5O3/c1-13-10-24(20(27)28)19-7-16(3-4-18(19)25(13)14(2)26)17-9-22-23(12-17)11-15-5-6-21-8-15/h3-4,7,9,12-13,15,21H,5-6,8,10-11H2,1-2H3,(H,27,28)/t13-,15+/m0/s1
InChIKeyVBLGQWLQFRNAHJ-DZGCQCFKSA-N
XLogP2.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080000
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079944
(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
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317869
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
piperidin-3-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 163949001
(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080327
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079003) is (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(C[C@@H]4CCNC4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is VBLGQWLQFRNAHJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13-10-24(20(27)28)19-7-16(3-4-18(19)25(13)14(2)26)17-9-22-23(12-17)11-15-5-6-21-8-15/h3-4,7,9,12-13,15,21H,5-6,8,10-11H2,1-2H3,(H,27,28)/t13-,15+/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).