methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C17H18N4O6 — CID 168565234

IUPACmethyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc3[nH]c(=O)c(=O)[nH]c3cc2C)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N4O6/c1-8-5-11-12(20-15(24)14(23)19-11)6-10(8)18-13-9(17(26)27-2)7-21(3-4-22)16(13)25/h5-6,18,22H,3-4,7H2,1-2H3,(H,19,23)(H,20,24)
InChIKeySYLNDLPUUCKACB-UHFFFAOYSA-N
MW374.35 g/mol
LogP-0.80
Rot. Bonds5

About methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565234) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565234
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc3[nH]c(=O)c(=O)[nH]c3cc2C)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N4O6/c1-8-5-11-12(20-15(24)14(23)19-11)6-10(8)18-13-9(17(26)27-2)7-21(3-4-22)16(13)25/h5-6,18,22H,3-4,7H2,1-2H3,(H,19,23)(H,20,24)
InChIKeySYLNDLPUUCKACB-UHFFFAOYSA-N
XLogP-0.80
TPSA144.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 1-(2-hydroxyethyl)-4-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561117
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565133
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564643
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-[(5-chloro-1H-indazol-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564678
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565234) is methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc3[nH]c(=O)c(=O)[nH]c3cc2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is SYLNDLPUUCKACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-8-5-11-12(20-15(24)14(23)19-11)6-10(8)18-13-9(17(26)27-2)7-21(3-4-22)16(13)25/h5-6,18,22H,3-4,7H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 374.35 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).