ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C44H35NO5 — CID 124600499

About ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 124600499) has the molecular formula C44H35NO5 and a molecular weight of 657.77 g/mol. Its IUPAC name is ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 124600499
• Molecular Formula: C44H35NO5
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.25
• IUPAC Name: ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)c1
• InChI: InChI=1S/C44H35NO5/c1-4-50-41(48)31-12-11-17-34(26-31)45-39(46)37-38(40(45)47)44(33-15-9-6-10-16-33)36(30-24-20-28(3)21-25-30)35(29-22-18-27(2)19-23-29)43(37,42(44)49)32-13-7-5-8-14-32/h5-26,37-38H,4H2,1-3H3/t37-,38-,43+,44+/m1/s1
• InChIKey: YVVNWYFABPTJSN-PRQNBZSOSA-N
• XLogP: 7.67
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The IUPAC name of ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 124600499) is ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

What is the SMILES notation for ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The canonical SMILES for ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)c1.

What is the InChIKey of ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The InChIKey is YVVNWYFABPTJSN-PRQNBZSOSA-N. The full InChI is InChI=1S/C44H35NO5/c1-4-50-41(48)31-12-11-17-34(26-31)45-39(46)37-38(40(45)47)44(33-15-9-6-10-16-33)36(30-24-20-28(3)21-25-30)35(29-22-18-27(2)19-23-29)43(37,42(44)49)32-13-7-5-8-14-32/h5-26,37-38H,4H2,1-3H3/t37-,38-,43+,44+/m1/s1.

What are the key properties of ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 657.77 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 124600499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).