ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate

C44H34ClNO5 — CID 126049883

About ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate

ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate (PubChem CID 126049883) has the molecular formula C44H34ClNO5 and a molecular weight of 692.21 g/mol. Its IUPAC name is ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate
• PubChem CID: 126049883
• Molecular Formula: C44H34ClNO5
• Molecular Weight: 692.21 g/mol
• Exact Mass: 691.21
• IUPAC Name: ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate
• SMILES: CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)ccc1Cl
• InChI: InChI=1S/C44H34ClNO5/c1-4-51-41(49)33-25-32(23-24-34(33)45)46-39(47)37-38(40(46)48)44(31-13-9-6-10-14-31)36(29-21-17-27(3)18-22-29)35(28-19-15-26(2)16-20-28)43(37,42(44)50)30-11-7-5-8-12-30/h5-25,37-38H,4H2,1-3H3/t37-,38+,43-,44-/m0/s1
• InChIKey: QUWSEUHWHMODAK-TVOBBRRNSA-N
• XLogP: 8.32
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.21
LogP ≤ 5	8.32
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 5-[(1S,2S,6R,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]-2-chlorobenzoate?

The IUPAC name of ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate (CID 126049883) is ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate.

What is the SMILES notation for ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate?

The canonical SMILES for ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate is CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)ccc1Cl.

What is the InChIKey of ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate?

The InChIKey is QUWSEUHWHMODAK-TVOBBRRNSA-N. The full InChI is InChI=1S/C44H34ClNO5/c1-4-51-41(49)33-25-32(23-24-34(33)45)46-39(47)37-38(40(46)48)44(31-13-9-6-10-14-31)36(29-21-17-27(3)18-22-29)35(28-19-15-26(2)16-20-28)43(37,42(44)50)30-11-7-5-8-12-30/h5-25,37-38H,4H2,1-3H3/t37-,38+,43-,44-/m0/s1.

What are the key properties of ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate?

ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate has a molecular weight of 692.21 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1S,2S,6R,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]-2-chlorobenzoate is sourced from PubChem (CID 126049883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).