[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C32H29NO5 — CID 124769672

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 124769672) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 124769672
• Molecular Formula: C32H29NO5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.20
• IUPAC Name: [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@H](c3ccccc3)C5)c2)cc1
• InChI: InChI=1S/C32H29NO5/c1-18-11-13-21(14-12-18)29(34)19(2)38-32(37)22-9-6-10-24(15-22)33-30(35)27-23-16-25(20-7-4-3-5-8-20)26(17-23)28(27)31(33)36/h3-15,19,23,25-28H,16-17H2,1-2H3/t19-,23-,25-,26+,27+,28-/m0/s1
• InChIKey: UPCAJFGBNCWKCO-RTSCKOAKSA-N
• XLogP: 5.35
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 124769672) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

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

The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@H](c3ccccc3)C5)c2)cc1.

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

The InChIKey is UPCAJFGBNCWKCO-RTSCKOAKSA-N. The full InChI is InChI=1S/C32H29NO5/c1-18-11-13-21(14-12-18)29(34)19(2)38-32(37)22-9-6-10-24(15-22)33-30(35)27-23-16-25(20-7-4-3-5-8-20)26(17-23)28(27)31(33)36/h3-15,19,23,25-28H,16-17H2,1-2H3/t19-,23-,25-,26+,27+,28-/m0/s1.

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 507.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 124769672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).