(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid

C20H23N5O5 — CID 118080005

IUPAC(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCN4CCCC4=O)c3)ccc2N1C(=O)O
InChIInChI=1S/C20H23N5O5/c1-13-11-24(19(27)28)17-9-14(4-5-16(17)25(13)20(29)30)15-10-21-23(12-15)8-7-22-6-2-3-18(22)26/h4-5,9-10,12-13H,2-3,6-8,11H2,1H3,(H,27,28)(H,29,30)/t13-/m0/s1
InChIKeyCHNBMYRZUCKBBG-ZDUSSCGKSA-N
MW413.43 g/mol
LogP2.54
Rot. Bonds4

About (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid

(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (PubChem CID 118080005) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
PubChem CID118080005
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCN4CCCC4=O)c3)ccc2N1C(=O)O
InChIInChI=1S/C20H23N5O5/c1-13-11-24(19(27)28)17-9-14(4-5-16(17)25(13)20(29)30)15-10-21-23(12-15)8-7-22-6-2-3-18(22)26/h4-5,9-10,12-13H,2-3,6-8,11H2,1H3,(H,27,28)(H,29,30)/t13-/m0/s1
InChIKeyCHNBMYRZUCKBBG-ZDUSSCGKSA-N
XLogP2.54
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The IUPAC name of (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (CID 118080005) is (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is C[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCN4CCCC4=O)c3)ccc2N1C(=O)O.
What is the InChIKey of (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The InChIKey is CHNBMYRZUCKBBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-13-11-24(19(27)28)17-9-14(4-5-16(17)25(13)20(29)30)15-10-21-23(12-15)8-7-22-6-2-3-18(22)26/h4-5,9-10,12-13H,2-3,6-8,11H2,1H3,(H,27,28)(H,29,30)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is sourced from PubChem (CID 118080005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).