6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate

C24H23N3O6 — CID 143991222

IUPAC6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#CC2NC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C14H12N2O4.C10H11NO2/c1-20-12(17)8-10-4-2-9(3-5-10)6-7-11-13(18)16-14(19)15-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h2-5,11H,8H2,1H3,(H2,15,16,18,19);3-5H,6H2,1-2H3
InChIKeyIXIWQQSUMGARLH-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.24
Rot. Bonds3

About 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate

6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate (PubChem CID 143991222) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate.

Molecular Properties

Compound Name6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate
PubChem CID143991222
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#CC2NC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C14H12N2O4.C10H11NO2/c1-20-12(17)8-10-4-2-9(3-5-10)6-7-11-13(18)16-14(19)15-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h2-5,11H,8H2,1H3,(H2,15,16,18,19);3-5H,6H2,1-2H3
InChIKeyIXIWQQSUMGARLH-UHFFFAOYSA-N
XLogP1.24
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990846
5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991283
5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990604
5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991500
4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990721
2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetamide;5-methoxy-N,2-dimethylbenzamide
CID 143991342
methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate
CID 58041838
5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991546
6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione
CID 143990866
N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine
CID 143991172
6-methoxy-2-methyl-3H-isoindol-1-one;5-[(E)-2-[3-(methylamino)-2-pyridinyl]ethenyl]imidazolidine-2,4-dione
CID 143510664
4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]-1-methylpyrazole-3-carbonitrile;ethane;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143510190

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate?
The IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate (CID 143991222) is 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate.
What is the SMILES notation for 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate?
The canonical SMILES for 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate is COC(=O)Cc1ccc(C#CC2NC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate?
The InChIKey is IXIWQQSUMGARLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4.C10H11NO2/c1-20-12(17)8-10-4-2-9(3-5-10)6-7-11-13(18)16-14(19)15-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h2-5,11H,8H2,1H3,(H2,15,16,18,19);3-5H,6H2,1-2H3.
What are the key properties of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate?
6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate has a molecular weight of 449.46 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate is sourced from PubChem (CID 143991222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).