2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H23N3O6 — CID 8508545

IUPAC2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H23N3O6/c1-11(2)30-20(27)18-12(3)19(22-13(18)4)21(28)29-10-17(26)24-9-16(25)23-14-7-5-6-8-15(14)24/h5-8,11,22H,9-10H2,1-4H3,(H,23,25)
InChIKeyLYQHTFQTMIFFMP-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.34
Rot. Bonds5

About 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8508545) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8508545
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H23N3O6/c1-11(2)30-20(27)18-12(3)19(22-13(18)4)21(28)29-10-17(26)24-9-16(25)23-14-7-5-6-8-15(14)24/h5-8,11,22H,9-10H2,1-4H3,(H,23,25)
InChIKeyLYQHTFQTMIFFMP-UHFFFAOYSA-N
XLogP2.34
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 2645878
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethoxybenzoate
CID 7561082
2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 2514854
2-O-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8509037
trans-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776857
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2636488
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7873552
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672623
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4785369

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8508545) is 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is LYQHTFQTMIFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-11(2)30-20(27)18-12(3)19(22-13(18)4)21(28)29-10-17(26)24-9-16(25)23-14-7-5-6-8-15(14)24/h5-8,11,22H,9-10H2,1-4H3,(H,23,25).
What are the key properties of 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8508545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).