methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate

C17H18N2O4 — CID 118667820

IUPACmethyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1c(=O)cc(C)c2ccccc21
InChIInChI=1S/C17H18N2O4/c1-12-10-16(21)19(14-7-4-3-6-13(12)14)11-15(20)18-9-5-8-17(22)23-2/h3-8,10H,9,11H2,1-2H3,(H,18,20)/b8-5+
InChIKeyVXSTXFPYRSBVEL-VMPITWQZSA-N
MW314.34 g/mol
LogP1.16
Rot. Bonds5

About methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate

methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate (PubChem CID 118667820) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate
PubChem CID118667820
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1c(=O)cc(C)c2ccccc21
InChIInChI=1S/C17H18N2O4/c1-12-10-16(21)19(14-7-4-3-6-13(12)14)11-15(20)18-9-5-8-17(22)23-2/h3-8,10H,9,11H2,1-2H3,(H,18,20)/b8-5+
InChIKeyVXSTXFPYRSBVEL-VMPITWQZSA-N
XLogP1.16
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate with MolForge

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Related Compounds

methyl 2-(4-methyl-2-oxoquinolin-1-yl)acetate
CID 39767914
methyl (E)-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]but-2-enoate
CID 118667816
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767925
N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767924
N-(2,3-dichlorophenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767922
3-(4-methyl-2-oxoquinolin-1-yl)-N-phenylpropanamide
CID 39763922
N-(5-chloro-2-hydroxyphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767959
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 46980764
4-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-2-one
CID 39768041
methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate
CID 118667802
ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 39767995
4-methyl-1-(3-oxobutyl)quinolin-2-one
CID 919960

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate (CID 118667820) is methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)Cn1c(=O)cc(C)c2ccccc21.
What is the InChIKey of methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is VXSTXFPYRSBVEL-VMPITWQZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-10-16(21)19(14-7-4-3-6-13(12)14)11-15(20)18-9-5-8-17(22)23-2/h3-8,10H,9,11H2,1-2H3,(H,18,20)/b8-5+.
What are the key properties of methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 118667820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).