5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H36N2O2 — CID 4966166

About 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4966166) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 4966166
• Molecular Formula: C26H36N2O2
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.28
• IUPAC Name: 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: Cc1cccc(N2CCN(CC3C(=O)OC4CC5(C)CCCC(C)C5=CC43)CC2)c1
• InChI: InChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14-15,19,21-22,24H,5,7,9-13,16-17H2,1-3H3
• InChIKey: OXHMUXCCSHTPES-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4966166) is 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is Cc1cccc(N2CCN(CC3C(=O)OC4CC5(C)CCCC(C)C5=CC43)CC2)c1.

What is the InChIKey of 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is OXHMUXCCSHTPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14-15,19,21-22,24H,5,7,9-13,16-17H2,1-3H3.

What are the key properties of 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 408.59 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8a-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4966166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).