methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate

C20H18N2O5 — CID 5071936

IUPACmethyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)COc2cccc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H18N2O5/c1-13-6-5-7-14(10-13)27-12-18(23)21-22-11-17(20(25)26-2)15-8-3-4-9-16(15)19(22)24/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyZQTSXVDJACLLGC-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 5071936) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID5071936
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)COc2cccc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H18N2O5/c1-13-6-5-7-14(10-13)27-12-18(23)21-22-11-17(20(25)26-2)15-8-3-4-9-16(15)19(22)24/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyZQTSXVDJACLLGC-UHFFFAOYSA-N
XLogP2.25
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2,6-dimethoxybenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
CID 3427790
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
methyl 2-chloro-5-[[2-(3-methylphenoxy)acetyl]amino]benzoate
CID 38236114
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
CID 53034864
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2-(3-methylphenoxy)acetamide
CID 110730402
2-(3-methylphenoxy)-N'-(2-phenylsulfanylacetyl)acetohydrazide
CID 40649593
N'-acridin-9-yl-2-(3-methylphenoxy)acetohydrazide
CID 2962367
1-[2-(3-methylphenoxy)acetyl]indole-3-carbaldehyde
CID 94302397
methyl 1-[(2R)-2-(3-methylphenoxy)propanoyl]indole-3-carboxylate
CID 98825918
N-[(1,2-dimethylindol-3-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 110782432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate (CID 5071936) is methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)COc2cccc(C)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is ZQTSXVDJACLLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13-6-5-7-14(10-13)27-12-18(23)21-22-11-17(20(25)26-2)15-8-3-4-9-16(15)19(22)24/h3-11H,12H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methylphenoxy)acetyl]amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 5071936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).