[(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate

C30H24N4O9 — CID 46190335

About [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate

[(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate (PubChem CID 46190335) has the molecular formula C30H24N4O9 and a molecular weight of 584.54 g/mol. Its IUPAC name is [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate.

Molecular Properties

• Compound Name: [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate
• PubChem CID: 46190335
• Molecular Formula: C30H24N4O9
• Molecular Weight: 584.54 g/mol
• Exact Mass: 584.15
• IUPAC Name: [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)N(COC(=O)c3ccccc3OC(C)=O)C1=O)C2
• InChI: InChI=1S/C30H24N4O9/c1-17(35)42-23-7-4-3-6-20(23)27(37)41-16-34-28(38)30(32-29(34)39,25-13-22-24(43-25)8-5-11-31-22)15-33-14-18-9-10-19(40-2)12-21(18)26(33)36/h3-13H,14-16H2,1-2H3,(H,32,39)/t30-/m0/s1
• InChIKey: FCDCKHILNIDUPD-PMERELPUSA-N
• XLogP: 2.98
• TPSA: 157.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate?

The IUPAC name of [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate (CID 46190335) is [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate.

What is the SMILES notation for [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate?

The canonical SMILES for [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)N(COC(=O)c3ccccc3OC(C)=O)C1=O)C2.

What is the InChIKey of [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate?

The InChIKey is FCDCKHILNIDUPD-PMERELPUSA-N. The full InChI is InChI=1S/C30H24N4O9/c1-17(35)42-23-7-4-3-6-20(23)27(37)41-16-34-28(38)30(32-29(34)39,25-13-22-24(43-25)8-5-11-31-22)15-33-14-18-9-10-19(40-2)12-21(18)26(33)36/h3-13H,14-16H2,1-2H3,(H,32,39)/t30-/m0/s1.

What are the key properties of [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate?

[(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate has a molecular weight of 584.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-furo[3,2-b]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 46190335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).