[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate

C23H22ClN3O6 — CID 166074313

IUPAC[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate
SMILESCOc1cc(OC(=O)N(C)c2ccc(C)c(Cl)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H22ClN3O6/c1-12-4-5-13(8-17(12)24)26(2)23(31)33-14-9-15-16(19(10-14)32-3)11-27(22(15)30)18-6-7-20(28)25-21(18)29/h4-5,8-10,18H,6-7,11H2,1-3H3,(H,25,28,29)
InChIKeyQWBULFRDYPAYHV-UHFFFAOYSA-N
MW471.90 g/mol
LogP3.05
Rot. Bonds4

About [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate

[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate (PubChem CID 166074313) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate
PubChem CID166074313
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate
SMILESCOc1cc(OC(=O)N(C)c2ccc(C)c(Cl)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H22ClN3O6/c1-12-4-5-13(8-17(12)24)26(2)23(31)33-14-9-15-16(19(10-14)32-3)11-27(22(15)30)18-6-7-20(28)25-21(18)29/h4-5,8-10,18H,6-7,11H2,1-3H3,(H,25,28,29)
InChIKeyQWBULFRDYPAYHV-UHFFFAOYSA-N
XLogP3.05
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
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] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate
CID 170781368
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate
CID 172555134
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(2-tert-butyl-4-pyridinyl)-N-methylcarbamate
CID 169322774
3-(4-chloro-7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342046
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
CID 146479979
3-[5-(azidomethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170171290
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
CID 166074305
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(4-cyclobutylphenyl)carbamate
CID 166074243
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(5-tert-butyl-2-fluorophenyl)-N-methylcarbamate
CID 169322812
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate (CID 166074313) is [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate is COc1cc(OC(=O)N(C)c2ccc(C)c(Cl)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate?
The InChIKey is QWBULFRDYPAYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-12-4-5-13(8-17(12)24)26(2)23(31)33-14-9-15-16(19(10-14)32-3)11-27(22(15)30)18-6-7-20(28)25-21(18)29/h4-5,8-10,18H,6-7,11H2,1-3H3,(H,25,28,29).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate?
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate has a molecular weight of 471.90 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate is sourced from PubChem (CID 166074313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).