2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione

C21H23NO3 — CID 152975877

IUPAC2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
SMILESCC(=O)CC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2
InChIInChI=1S/C21H23NO3/c1-12(23)8-21-9-13-6-14(10-21)18(15(7-13)11-21)22-19(24)16-4-2-3-5-17(16)20(22)25/h2-5,13-15,18H,6-11H2,1H3
InChIKeyUTKDOQVIBMTZCK-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.46
Rot. Bonds3

About 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione

2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione (PubChem CID 152975877) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
PubChem CID152975877
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
SMILESCC(=O)CC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2
InChIInChI=1S/C21H23NO3/c1-12(23)8-21-9-13-6-14(10-21)18(15(7-13)11-21)22-19(24)16-4-2-3-5-17(16)20(22)25/h2-5,13-15,18H,6-11H2,1H3
InChIKeyUTKDOQVIBMTZCK-UHFFFAOYSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
CID 158227469
2-(5-nitroso-2-adamantyl)isoindole-1,3-dione
CID 89115854
1-(1-adamantyl)propan-2-one;methane
CID 157057031
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
CID 4042617
1-(1-tricyclo[3.2.1.03,6]octanyl)propan-2-one
CID 67987411
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755481
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
CID 98052185
(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
CID 9141989

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione (CID 152975877) is 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione is CC(=O)CC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2.
What is the InChIKey of 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
The InChIKey is UTKDOQVIBMTZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12(23)8-21-9-13-6-14(10-21)18(15(7-13)11-21)22-19(24)16-4-2-3-5-17(16)20(22)25/h2-5,13-15,18H,6-11H2,1H3.
What are the key properties of 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione has a molecular weight of 337.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-oxopropyl)-2-adamantyl]isoindole-1,3-dione is sourced from PubChem (CID 152975877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).