(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

C27H22N4O6 — CID 70234895

About (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (PubChem CID 70234895) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
• PubChem CID: 70234895
• Molecular Formula: C27H22N4O6
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.15
• IUPAC Name: (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5cnccc5OC)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C27H22N4O6/c1-35-18-5-3-16-13-31(24(32)19(16)11-18)14-27(25(33)29-26(34)30-27)23-10-17-9-15(4-6-21(17)37-23)20-12-28-8-7-22(20)36-2/h3-12H,13-14H2,1-2H3,(H2,29,30,33,34)/t27-/m0/s1
• InChIKey: KYNOHKCBMYSDRV-MHZLTWQESA-N
• XLogP: 3.20
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (CID 70234895) is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5cnccc5OC)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

The InChIKey is KYNOHKCBMYSDRV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22N4O6/c1-35-18-5-3-16-13-31(24(32)19(16)11-18)14-27(25(33)29-26(34)30-27)23-10-17-9-15(4-6-21(17)37-23)20-12-28-8-7-22(20)36-2/h3-12H,13-14H2,1-2H3,(H2,29,30,33,34)/t27-/m0/s1.

What are the key properties of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione has a molecular weight of 498.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methoxy-3-pyridinyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).