2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione

C26H27NO2 — CID 4552813

IUPAC2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(C23CC4CC(CC(CN5C(=O)c6ccccc6C5=O)(C4)C2)C3)cc1
InChIInChI=1S/C26H27NO2/c1-17-6-8-20(9-7-17)26-13-18-10-19(14-26)12-25(11-18,15-26)16-27-23(28)21-4-2-3-5-22(21)24(27)29/h2-9,18-19H,10-16H2,1H3
InChIKeyUUWIQLQDYRROPF-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.13
Rot. Bonds3

About 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione

2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione (PubChem CID 4552813) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione
PubChem CID4552813
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(C23CC4CC(CC(CN5C(=O)c6ccccc6C5=O)(C4)C2)C3)cc1
InChIInChI=1S/C26H27NO2/c1-17-6-8-20(9-7-17)26-13-18-10-19(14-26)12-25(11-18,15-26)16-27-23(28)21-4-2-3-5-22(21)24(27)29/h2-9,18-19H,10-16H2,1H3
InChIKeyUUWIQLQDYRROPF-UHFFFAOYSA-N
XLogP5.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione (CID 4552813) is 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione is Cc1ccc(C23CC4CC(CC(CN5C(=O)c6ccccc6C5=O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione?
The InChIKey is UUWIQLQDYRROPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-17-6-8-20(9-7-17)26-13-18-10-19(14-26)12-25(11-18,15-26)16-27-23(28)21-4-2-3-5-22(21)24(27)29/h2-9,18-19H,10-16H2,1H3.
What are the key properties of 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione?
2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1-adamantyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 4552813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).