6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C29H29N3O3 — CID 130472091

About 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130472091) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 130472091
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
• SMILES: Cc1cc2c(cc1N1C(=O)c3cccc4c(CCC5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
• InChI: InChI=1S/C29H29N3O3/c1-17-15-24-25(31(3)29(35)30(24)2)16-23(17)32-27(33)21-10-6-9-20-19(12-11-18-7-4-5-8-18)13-14-22(26(20)21)28(32)34/h6,9-10,13-16,18H,4-5,7-8,11-12H2,1-3H3
• InChIKey: BFWMIGQXTXRJPB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 64.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130472091) is 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1cc2c(cc1N1C(=O)c3cccc4c(CCC5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C.

What is the InChIKey of 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?

The InChIKey is BFWMIGQXTXRJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-17-15-24-25(31(3)29(35)30(24)2)16-23(17)32-27(33)21-10-6-9-20-19(12-11-18-7-4-5-8-18)13-14-22(26(20)21)28(32)34/h6,9-10,13-16,18H,4-5,7-8,11-12H2,1-3H3.

What are the key properties of 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?

6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 467.57 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130472091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).