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

C38H31NO8 — CID 124718418

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

[4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate (PubChem CID 124718418) has the molecular formula C38H31NO8 and a molecular weight of 629.67 g/mol. Its IUPAC name is [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate
• PubChem CID: 124718418
• Molecular Formula: C38H31NO8
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.20
• IUPAC Name: [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H]6C[C@@H]([C@H]5C4=O)[C@@H](c4ccccc4)C6)cc3)cc2)c1
• InChI: InChI=1S/C38H31NO8/c1-45-29-9-5-8-25(18-29)38(44)47-28-16-12-23(13-17-28)32(40)21-46-37(43)24-10-14-27(15-11-24)39-35(41)33-26-19-30(22-6-3-2-4-7-22)31(20-26)34(33)36(39)42/h2-18,26,30-31,33-34H,19-21H2,1H3/t26-,30+,31+,33+,34+/m0/s1
• InChIKey: BZZBMBXIQKFEHR-KONZKVLOSA-N
• XLogP: 5.88
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	5.88
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-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate (CID 124718418) is [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H]6C[C@@H]([C@H]5C4=O)[C@@H](c4ccccc4)C6)cc3)cc2)c1.

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

The InChIKey is BZZBMBXIQKFEHR-KONZKVLOSA-N. The full InChI is InChI=1S/C38H31NO8/c1-45-29-9-5-8-25(18-29)38(44)47-28-16-12-23(13-17-28)32(40)21-46-37(43)24-10-14-27(15-11-24)39-35(41)33-26-19-30(22-6-3-2-4-7-22)31(20-26)34(33)36(39)42/h2-18,26,30-31,33-34H,19-21H2,1H3/t26-,30+,31+,33+,34+/m0/s1.

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

[4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate has a molecular weight of 629.67 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 124718418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).