[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

C23H28N2O6 — CID 55401215

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESO=C(OCC(=O)N1CCCCCCC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C23H28N2O6/c26-20(24-10-4-2-1-3-5-11-24)15-31-23(29)16-8-9-18-19(13-16)22(28)25(21(18)27)14-17-7-6-12-30-17/h8-9,13,17H,1-7,10-12,14-15H2
InChIKeyPMQCVBMXGWUUAL-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.41
Rot. Bonds5

About [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (PubChem CID 55401215) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
PubChem CID55401215
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESO=C(OCC(=O)N1CCCCCCC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C23H28N2O6/c26-20(24-10-4-2-1-3-5-11-24)15-31-23(29)16-8-9-18-19(13-16)22(28)25(21(18)27)14-17-7-6-12-30-17/h8-9,13,17H,1-7,10-12,14-15H2
InChIKeyPMQCVBMXGWUUAL-UHFFFAOYSA-N
XLogP2.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate with MolForge

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793243
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
[2-(4-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 31654269
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[2-(2,5-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 1410740
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322712
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506188

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (CID 55401215) is [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is O=C(OCC(=O)N1CCCCCCC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The InChIKey is PMQCVBMXGWUUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c26-20(24-10-4-2-1-3-5-11-24)15-31-23(29)16-8-9-18-19(13-16)22(28)25(21(18)27)14-17-7-6-12-30-17/h8-9,13,17H,1-7,10-12,14-15H2.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 55401215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).