5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione

C20H24N2O2 — CID 2908178

IUPAC5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC1(C)CCCC2=C1CC1C(=O)N(Cc3cccnc3)C(=O)C1C2
InChIInChI=1S/C20H24N2O2/c1-20(2)7-3-6-14-9-15-16(10-17(14)20)19(24)22(18(15)23)12-13-5-4-8-21-11-13/h4-5,8,11,15-16H,3,6-7,9-10,12H2,1-2H3
InChIKeyBILVMYAYBJSJPI-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.48
Rot. Bonds2

About 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione

5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione (PubChem CID 2908178) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
PubChem CID2908178
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC1(C)CCCC2=C1CC1C(=O)N(Cc3cccnc3)C(=O)C1C2
InChIInChI=1S/C20H24N2O2/c1-20(2)7-3-6-14-9-15-16(10-17(14)20)19(24)22(18(15)23)12-13-5-4-8-21-11-13/h4-5,8,11,15-16H,3,6-7,9-10,12H2,1-2H3
InChIKeyBILVMYAYBJSJPI-UHFFFAOYSA-N
XLogP3.48
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]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 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione (CID 2908178) is 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione is CC1(C)CCCC2=C1CC1C(=O)N(Cc3cccnc3)C(=O)C1C2.
What is the InChIKey of 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The InChIKey is BILVMYAYBJSJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2)7-3-6-14-9-15-16(10-17(14)20)19(24)22(18(15)23)12-13-5-4-8-21-11-13/h4-5,8,11,15-16H,3,6-7,9-10,12H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione has a molecular weight of 324.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(pyridin-3-ylmethyl)-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 2908178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).