[4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate

C35H27NO8 — CID 98107004

About [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 98107004) has the molecular formula C35H27NO8 and a molecular weight of 589.60 g/mol. Its IUPAC name is [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
• PubChem CID: 98107004
• Molecular Formula: C35H27NO8
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.17
• IUPAC Name: [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
• SMILES: O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)c1)c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C35H27NO8/c37-28(21-11-13-25(14-12-21)44-35(41)29-10-5-15-42-29)19-43-34(40)22-8-4-9-24(16-22)36-32(38)30-23-17-26(20-6-2-1-3-7-20)27(18-23)31(30)33(36)39/h1-16,23,26-27,30-31H,17-19H2/t23-,26+,27-,30+,31+/m0/s1
• InChIKey: JNRZQIJYYBHKCV-IZYNCGPJSA-N
• XLogP: 5.47
• TPSA: 120.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate (CID 98107004) is [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate is O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)c1)c1ccc(OC(=O)c2ccco2)cc1.

What is the InChIKey of [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

The InChIKey is JNRZQIJYYBHKCV-IZYNCGPJSA-N. The full InChI is InChI=1S/C35H27NO8/c37-28(21-11-13-25(14-12-21)44-35(41)29-10-5-15-42-29)19-43-34(40)22-8-4-9-24(16-22)36-32(38)30-23-17-26(20-6-2-1-3-7-20)27(18-23)31(30)33(36)39/h1-16,23,26-27,30-31H,17-19H2/t23-,26+,27-,30+,31+/m0/s1.

What are the key properties of [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

[4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 589.60 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 98107004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).