5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione

C23H29NO2 — CID 3919118

IUPAC5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C1=O
InChIInChI=1S/C23H29NO2/c1-14(2)5-6-24-21(25)19-4-3-18(10-20(19)22(24)26)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3
InChIKeyRVZWPNCBOXSRKK-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.80
Rot. Bonds4

About 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione

5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione (PubChem CID 3919118) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione
PubChem CID3919118
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C1=O
InChIInChI=1S/C23H29NO2/c1-14(2)5-6-24-21(25)19-4-3-18(10-20(19)22(24)26)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3
InChIKeyRVZWPNCBOXSRKK-UHFFFAOYSA-N
XLogP4.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.80
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-(3-methylbutyl)isoindole-1,3-dione?
The IUPAC name of 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione (CID 3919118) is 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione is CC(C)CCN1C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C1=O.
What is the InChIKey of 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione?
The InChIKey is RVZWPNCBOXSRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-14(2)5-6-24-21(25)19-4-3-18(10-20(19)22(24)26)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3.
What are the key properties of 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione?
5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione has a molecular weight of 351.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-(3-methylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 3919118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).