[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C31H27NO6 — CID 6567335

About [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 6567335) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 6567335
• Molecular Formula: C31H27NO6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.18
• IUPAC Name: [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H27NO6/c1-37-22-15-13-18(14-16-22)27(33)28(19-7-3-2-4-8-19)38-31(36)23-9-5-6-10-24(23)32-29(34)25-20-11-12-21(17-20)26(25)30(32)35/h2-10,13-16,20-21,25-26,28H,11-12,17H2,1H3/t20-,21-,25-,26-,28+/m0/s1
• InChIKey: PGFTXCKGHMGHOM-OPZZSQNSSA-N
• XLogP: 5.01
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The IUPAC name of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 6567335) is [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c2ccccc2)cc1.

What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The InChIKey is PGFTXCKGHMGHOM-OPZZSQNSSA-N. The full InChI is InChI=1S/C31H27NO6/c1-37-22-15-13-18(14-16-22)27(33)28(19-7-3-2-4-8-19)38-31(36)23-9-5-6-10-24(23)32-29(34)25-20-11-12-21(17-20)26(25)30(32)35/h2-10,13-16,20-21,25-26,28H,11-12,17H2,1H3/t20-,21-,25-,26-,28+/m0/s1.

What are the key properties of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 509.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 6567335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).