methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C32H27NO4 — CID 40736648

About methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 40736648) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 40736648
• Molecular Formula: C32H27NO4
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.19
• IUPAC Name: methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1=C(c1ccc(C)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C32H27NO4/c1-18-8-12-20(13-9-18)26(21-14-10-19(2)11-15-21)27-23-16-17-24(27)29-28(23)30(34)33(31(29)35)25-7-5-4-6-22(25)32(36)37-3/h4-17,23-24,28-29H,1-3H3/t23-,24+,28-,29-/m1/s1
• InChIKey: MBUZLQHZBJEZQJ-DZRFEFHFSA-N
• XLogP: 5.51
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The IUPAC name of methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 40736648) is methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

What is the SMILES notation for methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The canonical SMILES for methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1=C(c1ccc(C)cc1)c1ccc(C)cc1.

What is the InChIKey of methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The InChIKey is MBUZLQHZBJEZQJ-DZRFEFHFSA-N. The full InChI is InChI=1S/C32H27NO4/c1-18-8-12-20(13-9-18)26(21-14-10-19(2)11-15-21)27-23-16-17-24(27)29-28(23)30(34)33(31(29)35)25-7-5-4-6-22(25)32(36)37-3/h4-17,23-24,28-29H,1-3H3/t23-,24+,28-,29-/m1/s1.

What are the key properties of methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 40736648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).