1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate

C28H28N4O9 — CID 46190193

About 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate

1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate (PubChem CID 46190193) has the molecular formula C28H28N4O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate.

Molecular Properties

• Compound Name: 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate
• PubChem CID: 46190193
• Molecular Formula: C28H28N4O9
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.19
• IUPAC Name: 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)N(C(C)OC(=O)OC3CCOCC3)C1=O)C2
• InChI: InChI=1S/C28H28N4O9/c1-16(39-27(36)40-19-6-9-38-10-7-19)32-25(34)28(30-26(32)35,23-11-18-13-29-8-5-22(18)41-23)15-31-14-17-3-4-20(37-2)12-21(17)24(31)33/h3-5,8,11-13,16,19H,6-7,9-10,14-15H2,1-2H3,(H,30,35)/t16?,28-/m0/s1
• InChIKey: VNWVHTYDCFRYMO-HJLWYHJMSA-N
• XLogP: 2.92
• TPSA: 149.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate (CID 46190193) is 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate.

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

The canonical SMILES for 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)N(C(C)OC(=O)OC3CCOCC3)C1=O)C2.

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

The InChIKey is VNWVHTYDCFRYMO-HJLWYHJMSA-N. The full InChI is InChI=1S/C28H28N4O9/c1-16(39-27(36)40-19-6-9-38-10-7-19)32-25(34)28(30-26(32)35,23-11-18-13-29-8-5-22(18)41-23)15-31-14-17-3-4-20(37-2)12-21(17)24(31)33/h3-5,8,11-13,16,19H,6-7,9-10,14-15H2,1-2H3,(H,30,35)/t16?,28-/m0/s1.

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

1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate has a molecular weight of 564.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]ethyl oxan-4-yl carbonate is sourced from PubChem (CID 46190193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).