methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C17H19N3O6 — CID 168561008

IUPACmethyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C)c3c(c2)NC(=O)CO3)C(=O)N(CCO)C1
InChIInChI=1S/C17H19N3O6/c1-9-5-10(6-12-15(9)26-8-13(22)19-12)18-14-11(17(24)25-2)7-20(3-4-21)16(14)23/h5-6,18,21H,3-4,7-8H2,1-2H3,(H,19,22)
InChIKeyLWKUOTAOFSWRNM-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.00
Rot. Bonds5

About methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561008) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561008
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C)c3c(c2)NC(=O)CO3)C(=O)N(CCO)C1
InChIInChI=1S/C17H19N3O6/c1-9-5-10(6-12-15(9)26-8-13(22)19-12)18-14-11(17(24)25-2)7-20(3-4-21)16(14)23/h5-6,18,21H,3-4,7-8H2,1-2H3,(H,19,22)
InChIKeyLWKUOTAOFSWRNM-UHFFFAOYSA-N
XLogP-0.00
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 ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
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 1-(2-hydroxyethyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561246
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565234
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565556
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564643
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
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
methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561398
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(8-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-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168561008) is methyl 1-(2-hydroxyethyl)-4-[(8-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-[(8-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-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C)c3c(c2)NC(=O)CO3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LWKUOTAOFSWRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-9-5-10(6-12-15(9)26-8-13(22)19-12)18-14-11(17(24)25-2)7-20(3-4-21)16(14)23/h5-6,18,21H,3-4,7-8H2,1-2H3,(H,19,22).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(8-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 -0.00, 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-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).