5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C31H25N5O5 — CID 90841680

About 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90841680) has the molecular formula C31H25N5O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 90841680
• Molecular Formula: C31H25N5O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.19
• IUPAC Name: 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5ccn(C)c5)ccc4O)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C31H25N5O5/c1-35-14-12-22(16-35)25-9-10-26(37)27(32-25)20-5-3-19(4-6-20)11-13-31(29(39)33-30(40)34-31)18-36-17-21-7-8-23(41-2)15-24(21)28(36)38/h3-10,12,14-16,37H,17-18H2,1-2H3,(H2,33,34,39,40)
• InChIKey: MNDJDGCQFPIMQL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90841680) is 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5ccn(C)c5)ccc4O)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is MNDJDGCQFPIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5/c1-35-14-12-22(16-35)25-9-10-26(37)27(32-25)20-5-3-19(4-6-20)11-13-31(29(39)33-30(40)34-31)18-36-17-21-7-8-23(41-2)15-24(21)28(36)38/h3-10,12,14-16,37H,17-18H2,1-2H3,(H2,33,34,39,40).

What are the key properties of 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 547.57 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-hydroxy-6-(1-methylpyrrol-3-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90841680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).