5-(1-adamantyl)-2-benzylisoindole-1,3-dione

C25H25NO2 — CID 3961329

IUPAC5-(1-adamantyl)-2-benzylisoindole-1,3-dione
SMILESO=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H25NO2/c27-23-21-7-6-20(25-12-17-8-18(13-25)10-19(9-17)14-25)11-22(21)24(28)26(23)15-16-4-2-1-3-5-16/h1-7,11,17-19H,8-10,12-15H2
InChIKeyPCFPDFLINVRZQQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.95
Rot. Bonds3

About 5-(1-adamantyl)-2-benzylisoindole-1,3-dione

5-(1-adamantyl)-2-benzylisoindole-1,3-dione (PubChem CID 3961329) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-benzylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1-adamantyl)-2-benzylisoindole-1,3-dione
PubChem CID3961329
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name5-(1-adamantyl)-2-benzylisoindole-1,3-dione
SMILESO=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H25NO2/c27-23-21-7-6-20(25-12-17-8-18(13-25)10-19(9-17)14-25)11-22(21)24(28)26(23)15-16-4-2-1-3-5-16/h1-7,11,17-19H,8-10,12-15H2
InChIKeyPCFPDFLINVRZQQ-UHFFFAOYSA-N
XLogP4.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2-benzylisoindole-1,3-dione?
The IUPAC name of 5-(1-adamantyl)-2-benzylisoindole-1,3-dione (CID 3961329) is 5-(1-adamantyl)-2-benzylisoindole-1,3-dione.
What is the SMILES notation for 5-(1-adamantyl)-2-benzylisoindole-1,3-dione?
The canonical SMILES for 5-(1-adamantyl)-2-benzylisoindole-1,3-dione is O=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-(1-adamantyl)-2-benzylisoindole-1,3-dione?
The InChIKey is PCFPDFLINVRZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c27-23-21-7-6-20(25-12-17-8-18(13-25)10-19(9-17)14-25)11-22(21)24(28)26(23)15-16-4-2-1-3-5-16/h1-7,11,17-19H,8-10,12-15H2.
What are the key properties of 5-(1-adamantyl)-2-benzylisoindole-1,3-dione?
5-(1-adamantyl)-2-benzylisoindole-1,3-dione has a molecular weight of 371.48 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-benzylisoindole-1,3-dione is sourced from PubChem (CID 3961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).