[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C30H28N2O5 — CID 4854138

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 4854138) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 4854138
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H28N2O5/c1-17-8-10-25-23(12-17)29(21-6-4-5-7-24(21)31-25)30(34)35-15-26(33)22-13-18(2)32(19(22)3)20-9-11-27-28(14-20)37-16-36-27/h4-7,9,11,13-14,17H,8,10,12,15-16H2,1-3H3
• InChIKey: BGFRURCSXCDWQS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 4854138) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is BGFRURCSXCDWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-17-8-10-25-23(12-17)29(21-6-4-5-7-24(21)31-25)30(34)35-15-26(33)22-13-18(2)32(19(22)3)20-9-11-27-28(14-20)37-16-36-27/h4-7,9,11,13-14,17H,8,10,12,15-16H2,1-3H3.

What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 4854138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).