3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H33N3O6 — CID 4137097

About 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 4137097) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 4137097
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(C1=CC(c2coc3ccccc23)CC(OCCCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C30H33N3O6/c34-15-5-6-16-37-28-18-20(23-19-38-26-10-4-1-7-22(23)26)17-27(39-28)29(35)32-13-11-21(12-14-32)33-25-9-3-2-8-24(25)31-30(33)36/h1-4,7-10,17,19-21,28,34H,5-6,11-16,18H2,(H,31,36)
• InChIKey: CEROEVVHVVNTFW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 4137097) is 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(C1=CC(c2coc3ccccc23)CC(OCCCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is CEROEVVHVVNTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c34-15-5-6-16-37-28-18-20(23-19-38-26-10-4-1-7-22(23)26)17-27(39-28)29(35)32-13-11-21(12-14-32)33-25-9-3-2-8-24(25)31-30(33)36/h1-4,7-10,17,19-21,28,34H,5-6,11-16,18H2,(H,31,36).

What are the key properties of 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 531.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 4137097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).