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

C26H36N2O4 — CID 4296196

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

4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4296196) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 4296196
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: COc1cccc(N2CCN(CC3C(=O)OC4CC5=CCCC(C)C5(C)C(O)C43)CC2)c1
• InChI: InChI=1S/C26H36N2O4/c1-17-6-4-7-18-14-22-23(24(29)26(17,18)2)21(25(30)32-22)16-27-10-12-28(13-11-27)19-8-5-9-20(15-19)31-3/h5,7-9,15,17,21-24,29H,4,6,10-14,16H2,1-3H3
• InChIKey: HDQONPFINLODRO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4296196) is 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

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

The canonical SMILES for 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1cccc(N2CCN(CC3C(=O)OC4CC5=CCCC(C)C5(C)C(O)C43)CC2)c1.

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

The InChIKey is HDQONPFINLODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-17-6-4-7-18-14-22-23(24(29)26(17,18)2)21(25(30)32-22)16-27-10-12-28(13-11-27)19-8-5-9-20(15-19)31-3/h5,7-9,15,17,21-24,29H,4,6,10-14,16H2,1-3H3.

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

4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 440.58 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4296196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).