5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione

C30H31N5O6 — CID 91395948

About 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione

5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione (PubChem CID 91395948) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione
• PubChem CID: 91395948
• Molecular Formula: C30H31N5O6
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.23
• IUPAC Name: 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione
• SMILES: CCCCCC1(Cc2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O
• InChI: InChI=1S/C30H31N5O6/c1-3-4-5-13-29(25(37)31-27(39)33-29)16-20-8-6-19(7-9-20)12-14-30(26(38)32-28(40)34-30)18-35-17-21-10-11-22(41-2)15-23(21)24(35)36/h6-11,15H,3-5,13,16-18H2,1-2H3,(H2,31,33,37,39)(H2,32,34,38,40)
• InChIKey: KXYLYQUFEKPAAN-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione (CID 91395948) is 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione is CCCCCC1(Cc2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O.

What is the InChIKey of 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione?

The InChIKey is KXYLYQUFEKPAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-3-4-5-13-29(25(37)31-27(39)33-29)16-20-8-6-19(7-9-20)12-14-30(26(38)32-28(40)34-30)18-35-17-21-10-11-22(41-2)15-23(21)24(35)36/h6-11,15H,3-5,13,16-18H2,1-2H3,(H2,31,33,37,39)(H2,32,34,38,40).

What are the key properties of 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione?

5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione has a molecular weight of 557.61 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione is sourced from PubChem (CID 91395948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).