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

C17H19N3O6 — CID 168561246

IUPACmethyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)NC(=O)C(C)O3)C(=O)N(CCO)C1
InChIInChI=1S/C17H19N3O6/c1-9-15(22)19-12-7-10(3-4-13(12)26-9)18-14-11(17(24)25-2)8-20(5-6-21)16(14)23/h3-4,7,9,18,21H,5-6,8H2,1-2H3,(H,19,22)
InChIKeyRENXTULECNDVOR-UHFFFAOYSA-N
MW361.35 g/mol
LogP0.08
Rot. Bonds5

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

methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561246) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561246
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)NC(=O)C(C)O3)C(=O)N(CCO)C1
InChIInChI=1S/C17H19N3O6/c1-9-15(22)19-12-7-10(3-4-13(12)26-9)18-14-11(17(24)25-2)8-20(5-6-21)16(14)23/h3-4,7,9,18,21H,5-6,8H2,1-2H3,(H,19,22)
InChIKeyRENXTULECNDVOR-UHFFFAOYSA-N
XLogP0.08
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565696
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562709
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788
methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563163
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168561246) is methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)NC(=O)C(C)O3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is RENXTULECNDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-9-15(22)19-12-7-10(3-4-13(12)26-9)18-14-11(17(24)25-2)8-20(5-6-21)16(14)23/h3-4,7,9,18,21H,5-6,8H2,1-2H3,(H,19,22).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).