1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone

C32H33N3O2 — CID 70215135

About 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone

1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone (PubChem CID 70215135) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone
• PubChem CID: 70215135
• Molecular Formula: C32H33N3O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.26
• IUPAC Name: 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)C/C=C(/CC(=O)N3CCCC3Cc3ccccc3)CCO4)cc2[nH]1
• InChI: InChI=1S/C32H33N3O2/c1-22-33-29-13-11-26(21-30(29)34-22)25-12-14-31-27(20-25)10-9-24(15-17-37-31)19-32(36)35-16-5-8-28(35)18-23-6-3-2-4-7-23/h2-4,6-7,9,11-14,20-21,28H,5,8,10,15-19H2,1H3,(H,33,34)/b24-9+
• InChIKey: HYVAHSTXRIKNJC-PGGKNCGUSA-N
• XLogP: 6.41
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone?

The IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone (CID 70215135) is 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone.

What is the SMILES notation for 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone?

The canonical SMILES for 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone is Cc1nc2ccc(-c3ccc4c(c3)C/C=C(/CC(=O)N3CCCC3Cc3ccccc3)CCO4)cc2[nH]1.

What is the InChIKey of 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone?

The InChIKey is HYVAHSTXRIKNJC-PGGKNCGUSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-22-33-29-13-11-26(21-30(29)34-22)25-12-14-31-27(20-25)10-9-24(15-17-37-31)19-32(36)35-16-5-8-28(35)18-23-6-3-2-4-7-23/h2-4,6-7,9,11-14,20-21,28H,5,8,10,15-19H2,1H3,(H,33,34)/b24-9+.

What are the key properties of 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone?

1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone has a molecular weight of 491.64 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone is sourced from PubChem (CID 70215135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).