[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate

C23H22ClN3O6 — CID 166074305

IUPAC[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
SMILESCOc1c(COC(=O)Nc2ccc(C)c(Cl)c2)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H22ClN3O6/c1-12-3-6-15(9-16(12)24)25-23(31)33-11-14-5-4-13-10-27(22(30)19(13)20(14)32-2)17-7-8-18(28)26-21(17)29/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,25,31)(H,26,28,29)
InChIKeyZGFHPHUKNIQMOJ-UHFFFAOYSA-N
MW471.90 g/mol
LogP3.17
Rot. Bonds5

About [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate

[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate (PubChem CID 166074305) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
PubChem CID166074305
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
SMILESCOc1c(COC(=O)Nc2ccc(C)c(Cl)c2)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H22ClN3O6/c1-12-3-6-15(9-16(12)24)25-23(31)33-11-14-5-4-13-10-27(22(30)19(13)20(14)32-2)17-7-8-18(28)26-21(17)29/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,25,31)(H,26,28,29)
InChIKeyZGFHPHUKNIQMOJ-UHFFFAOYSA-N
XLogP3.17
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342404
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3,5-dimethylphenyl)carbamate
CID 164584178
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-piperidin-1-ylphenyl)carbamate
CID 177223271
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate
CID 164584080
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(4-cyclobutylphenyl)carbamate
CID 166074243
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane
CID 177223388

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate (CID 166074305) is [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate is COc1c(COC(=O)Nc2ccc(C)c(Cl)c2)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
The InChIKey is ZGFHPHUKNIQMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-12-3-6-15(9-16(12)24)25-23(31)33-11-14-5-4-13-10-27(22(30)19(13)20(14)32-2)17-7-8-18(28)26-21(17)29/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,25,31)(H,26,28,29).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate has a molecular weight of 471.90 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate is sourced from PubChem (CID 166074305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).