1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one

C28H41N3O6 — CID 24811781

About 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one

1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one (PubChem CID 24811781) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
• PubChem CID: 24811781
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
• SMILES: COc1cc(OC)c2c(c1)[C@@H](CCCCCCCCN1CCC(N3CCN(C(C)=O)C3=O)CC1)OC2=O
• InChI: InChI=1S/C28H41N3O6/c1-20(32)30-16-17-31(28(30)34)21-11-14-29(15-12-21)13-9-7-5-4-6-8-10-24-23-18-22(35-2)19-25(36-3)26(23)27(33)37-24/h18-19,21,24H,4-17H2,1-3H3/t24-/m1/s1
• InChIKey: JAQUUHDDBNIFRL-XMMPIXPASA-N
• XLogP: 4.39
• TPSA: 88.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
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 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one?

The IUPAC name of 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one (CID 24811781) is 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one.

What is the SMILES notation for 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one?

The canonical SMILES for 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one is COc1cc(OC)c2c(c1)[C@@H](CCCCCCCCN1CCC(N3CCN(C(C)=O)C3=O)CC1)OC2=O.

What is the InChIKey of 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one?

The InChIKey is JAQUUHDDBNIFRL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41N3O6/c1-20(32)30-16-17-31(28(30)34)21-11-14-29(15-12-21)13-9-7-5-4-6-8-10-24-23-18-22(35-2)19-25(36-3)26(23)27(33)37-24/h18-19,21,24H,4-17H2,1-3H3/t24-/m1/s1.

What are the key properties of 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one?

1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one has a molecular weight of 515.65 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one is sourced from PubChem (CID 24811781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).