benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C28H26N4O5 — CID 11705985

About benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 11705985) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 11705985
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1cccc(-c2c(-c3ccc4c(c3)OCO4)nc(C3CCN(C(=O)OCc4ccccc4)C3)n2O)n1
• InChI: InChI=1S/C28H26N4O5/c1-18-6-5-9-22(29-18)26-25(20-10-11-23-24(14-20)37-17-36-23)30-27(32(26)34)21-12-13-31(15-21)28(33)35-16-19-7-3-2-4-8-19/h2-11,14,21,34H,12-13,15-17H2,1H3
• InChIKey: UYVSVOPNRWVWOK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 11705985) is benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cccc(-c2c(-c3ccc4c(c3)OCO4)nc(C3CCN(C(=O)OCc4ccccc4)C3)n2O)n1.

What is the InChIKey of benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is UYVSVOPNRWVWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-18-6-5-9-22(29-18)26-25(20-10-11-23-24(14-20)37-17-36-23)30-27(32(26)34)21-12-13-31(15-21)28(33)35-16-19-7-3-2-4-8-19/h2-11,14,21,34H,12-13,15-17H2,1H3.

What are the key properties of benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11705985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).