N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide

C24H23N3O6 — CID 166425679

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide
SMILESCCN(Cc1cccc2c1OCO2)C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H23N3O6/c1-2-26(11-15-4-3-5-19-21(15)33-13-32-19)23(30)14-6-7-17-16(10-14)12-27(24(17)31)18-8-9-20(28)25-22(18)29/h3-7,10,18H,2,8-9,11-13H2,1H3,(H,25,28,29)
InChIKeyUHMPYAWYQGPZKA-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.84
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide

N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 166425679) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide
PubChem CID166425679
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide
SMILESCCN(Cc1cccc2c1OCO2)C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H23N3O6/c1-2-26(11-15-4-3-5-19-21(15)33-13-32-19)23(30)14-6-7-17-16(10-14)12-27(24(17)31)18-8-9-20(28)25-22(18)29/h3-7,10,18H,2,8-9,11-13H2,1H3,(H,25,28,29)
InChIKeyUHMPYAWYQGPZKA-UHFFFAOYSA-N
XLogP1.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.84
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

3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 166425955
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275669
ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
CID 177251306
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166410922
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide (CID 166425679) is N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide is CCN(Cc1cccc2c1OCO2)C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is UHMPYAWYQGPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-2-26(11-15-4-3-5-19-21(15)33-13-32-19)23(30)14-6-7-17-16(10-14)12-27(24(17)31)18-8-9-20(28)25-22(18)29/h3-7,10,18H,2,8-9,11-13H2,1H3,(H,25,28,29).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide?
N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 166425679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).