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

C28H26N2O6 — CID 46608182

IUPAC[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc2ccccc12
InChIInChI=1S/C28H26N2O6/c1-17(21-10-4-7-18-6-2-3-9-22(18)21)29-25(31)16-36-28(34)19-11-12-23-24(14-19)27(33)30(26(23)32)15-20-8-5-13-35-20/h2-4,6-7,9-12,14,17,20H,5,8,13,15-16H2,1H3,(H,29,31)
InChIKeyCFBAWKOFFLMWJJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.65
Rot. Bonds7

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

[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (PubChem CID 46608182) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
PubChem CID46608182
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc2ccccc12
InChIInChI=1S/C28H26N2O6/c1-17(21-10-4-7-18-6-2-3-9-22(18)21)29-25(31)16-36-28(34)19-11-12-23-24(14-19)27(33)30(26(23)32)15-20-8-5-13-35-20/h2-4,6-7,9-12,14,17,20H,5,8,13,15-16H2,1H3,(H,29,31)
InChIKeyCFBAWKOFFLMWJJ-UHFFFAOYSA-N
XLogP3.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2499204
2-(4-methylphenyl)-2-oxo-1-phenylethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2926195
Methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
CID 45484142
Methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
CID 45484197
[2-(Carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2540862
[2-[(3-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 16280232
Ethyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 747076
[N-(2,4-dimethylphenyl)carbamoyl]methyl 1,3-dioxo-2-(2-phenylethyl)benzo[c]azo lidine-5-carboxylate
CID 1188281
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2454464
2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2935099

Frequently Asked Questions

What is the IUPAC name of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (CID 46608182) is [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is CC(NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc2ccccc12.
What is the InChIKey of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The InChIKey is CFBAWKOFFLMWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-17(21-10-4-7-18-6-2-3-9-22(18)21)29-25(31)16-36-28(34)19-11-12-23-24(14-19)27(33)30(26(23)32)15-20-8-5-13-35-20/h2-4,6-7,9-12,14,17,20H,5,8,13,15-16H2,1H3,(H,29,31).
What are the key properties of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 46608182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).