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

C18H21N3O6 — CID 168565696

IUPACmethyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)NC(=O)C(C)(C)O3)C(=O)N(CCO)C1
InChIInChI=1S/C18H21N3O6/c1-18(2)17(25)20-12-8-10(4-5-13(12)27-18)19-14-11(16(24)26-3)9-21(6-7-22)15(14)23/h4-5,8,19,22H,6-7,9H2,1-3H3,(H,20,25)
InChIKeyJEGNZJUSFJJWMG-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.47
Rot. Bonds5

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

methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565696) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565696
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namemethyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)NC(=O)C(C)(C)O3)C(=O)N(CCO)C1
InChIInChI=1S/C18H21N3O6/c1-18(2)17(25)20-12-8-10(4-5-13(12)27-18)19-14-11(16(24)26-3)9-21(6-7-22)15(14)23/h4-5,8,19,22H,6-7,9H2,1-3H3,(H,20,25)
InChIKeyJEGNZJUSFJJWMG-UHFFFAOYSA-N
XLogP0.47
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
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 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
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561008

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of 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) is methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)NC(=O)C(C)(C)O3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JEGNZJUSFJJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-18(2)17(25)20-12-8-10(4-5-13(12)27-18)19-14-11(16(24)26-3)9-21(6-7-22)15(14)23/h4-5,8,19,22H,6-7,9H2,1-3H3,(H,20,25).
What are the key properties of methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).