2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione

C28H32N2O4 — CID 161001871

IUPAC2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione
SMILESCCCCCCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)N(Cc3ccccc3)C1=O)C2=O
InChIInChI=1S/C28H32N2O4/c1-2-3-4-5-6-8-11-20-14-15-22-23(18-20)27(33)30(26(22)32)24-16-17-25(31)29(28(24)34)19-21-12-9-7-10-13-21/h7,9-10,12-15,18,24H,2-6,8,11,16-17,19H2,1H3
InChIKeyJWXIZLKCSVDRQW-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.90
Rot. Bonds10

About 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione

2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione (PubChem CID 161001871) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione
PubChem CID161001871
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione
SMILESCCCCCCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)N(Cc3ccccc3)C1=O)C2=O
InChIInChI=1S/C28H32N2O4/c1-2-3-4-5-6-8-11-20-14-15-22-23(18-20)27(33)30(26(22)32)24-16-17-25(31)29(28(24)34)19-21-12-9-7-10-13-21/h7,9-10,12-15,18,24H,2-6,8,11,16-17,19H2,1H3
InChIKeyJWXIZLKCSVDRQW-UHFFFAOYSA-N
XLogP4.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione with MolForge

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Related Compounds

3-aminopiperidine-2,6-dione;2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;5-fluoro-2-benzofuran-1,3-dione;hydrochloride
CID 161483575
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione
CID 91233618
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
2-octylanthracene-9,10-dione
CID 141254876
(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 10369790
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69458289
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione?
The IUPAC name of 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione (CID 161001871) is 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione.
What is the SMILES notation for 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione?
The canonical SMILES for 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione is CCCCCCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)N(Cc3ccccc3)C1=O)C2=O.
What is the InChIKey of 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione?
The InChIKey is JWXIZLKCSVDRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-3-4-5-6-8-11-20-14-15-22-23(18-20)27(33)30(26(22)32)24-16-17-25(31)29(28(24)34)19-21-12-9-7-10-13-21/h7,9-10,12-15,18,24H,2-6,8,11,16-17,19H2,1H3.
What are the key properties of 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione?
2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione has a molecular weight of 460.57 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione is sourced from PubChem (CID 161001871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).