4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide

C25H35N3O5 — CID 163164627

About 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide

4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163164627) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163164627
• Molecular Formula: C25H35N3O5
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.26
• IUPAC Name: 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
• SMILES: CC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCN(c2ccc([NH+]([O-])O)cc2)CC1
• InChI: InChI=1S/C25H35N3O5/c1-24-7-2-8-25(16-32-25)22(24)13-19-20(23(29)33-21(19)14-24)15-26-9-11-27(12-10-26)17-3-5-18(6-4-17)28(30)31/h3-6,19-22,28,30H,2,7-16H2,1H3
• InChIKey: SGENRWKDJLOUQB-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide (CID 163164627) is 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide is CC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCN(c2ccc([NH+]([O-])O)cc2)CC1.

What is the InChIKey of 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?

The InChIKey is SGENRWKDJLOUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-24-7-2-8-25(16-32-25)22(24)13-19-20(23(29)33-21(19)14-24)15-26-9-11-27(12-10-26)17-3-5-18(6-4-17)28(30)31/h3-6,19-22,28,30H,2,7-16H2,1H3.

What are the key properties of 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?

4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 457.57 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163164627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).