(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C27H28N2O6 — CID 2402243

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2402243) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 2402243
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2C1
• InChI: InChI=1S/C27H28N2O6/c1-27(2,3)18-8-9-23-21(12-18)24(20-6-4-5-7-22(20)28-23)26(30)34-14-17-11-19(29(31)32)10-16-13-33-15-35-25(16)17/h4-7,10-11,18H,8-9,12-15H2,1-3H3/t18-/m1/s1
• InChIKey: NXCFRBFSODQAFN-GOSISDBHSA-N
• XLogP: 5.52
• TPSA: 100.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2402243) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2C1.

What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is NXCFRBFSODQAFN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-27(2,3)18-8-9-23-21(12-18)24(20-6-4-5-7-22(20)28-23)26(30)34-14-17-11-19(29(31)32)10-16-13-33-15-35-25(16)17/h4-7,10-11,18H,8-9,12-15H2,1-3H3/t18-/m1/s1.

What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2402243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).