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

C20H23N5O4 — CID 118079632

IUPAC(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn([C@@H]4CCNC(=O)C4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H23N5O4/c1-12-10-23(20(28)29)18-7-14(3-4-17(18)25(12)13(2)26)15-9-22-24(11-15)16-5-6-21-19(27)8-16/h3-4,7,9,11-12,16H,5-6,8,10H2,1-2H3,(H,21,27)(H,28,29)/t12-,16+/m0/s1
InChIKeyMMGHJJKTNPQVSV-BLLLJJGKSA-N
MW397.44 g/mol
LogP2.24
Rot. Bonds2

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

(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079632) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079632
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn([C@@H]4CCNC(=O)C4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H23N5O4/c1-12-10-23(20(28)29)18-7-14(3-4-17(18)25(12)13(2)26)15-9-22-24(11-15)16-5-6-21-19(27)8-16/h3-4,7,9,11-12,16H,5-6,8,10H2,1-2H3,(H,21,27)(H,28,29)/t12-,16+/m0/s1
InChIKeyMMGHJJKTNPQVSV-BLLLJJGKSA-N
XLogP2.24
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080557
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(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
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
1-[2-methyl-4-(oxane-4-carbonyl)-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078998
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079003
(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313177
pyridin-4-yl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080001

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079632) is (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn([C@@H]4CCNC(=O)C4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is MMGHJJKTNPQVSV-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-10-23(20(28)29)18-7-14(3-4-17(18)25(12)13(2)26)15-9-22-24(11-15)16-5-6-21-19(27)8-16/h3-4,7,9,11-12,16H,5-6,8,10H2,1-2H3,(H,21,27)(H,28,29)/t12-,16+/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 2.24, 2 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-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).