[4-[(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]phenyl] acetate

C43H33NO5 — CID 124908805

About [4-[(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]phenyl] acetate

[4-[(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]phenyl] acetate (PubChem CID 124908805) has the molecular formula C43H33NO5 and a molecular weight of 643.74 g/mol. Its IUPAC name is [4-[(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]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(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]phenyl] acetate
• PubChem CID: 124908805
• Molecular Formula: C43H33NO5
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.24
• IUPAC Name: [4-[(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]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C43H33NO5/c1-26-14-18-29(19-15-26)35-36(30-20-16-27(2)17-21-30)43(32-12-8-5-9-13-32)38-37(42(35,41(43)48)31-10-6-4-7-11-31)39(46)44(40(38)47)33-22-24-34(25-23-33)49-28(3)45/h4-25,37-38H,1-3H3/t37-,38-,42+,43+/m1/s1
• InChIKey: UNMXTMPVDUPJAM-RCVOXKFNSA-N
• XLogP: 7.42
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(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]phenyl] acetate?

The IUPAC name of [4-[(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]phenyl] acetate (CID 124908805) is [4-[(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]phenyl] acetate.

What is the SMILES notation for [4-[(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]phenyl] acetate?

The canonical SMILES for [4-[(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]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)cc1.

What is the InChIKey of [4-[(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]phenyl] acetate?

The InChIKey is UNMXTMPVDUPJAM-RCVOXKFNSA-N. The full InChI is InChI=1S/C43H33NO5/c1-26-14-18-29(19-15-26)35-36(30-20-16-27(2)17-21-30)43(32-12-8-5-9-13-32)38-37(42(35,41(43)48)31-10-6-4-7-11-31)39(46)44(40(38)47)33-22-24-34(25-23-33)49-28(3)45/h4-25,37-38H,1-3H3/t37-,38-,42+,43+/m1/s1.

What are the key properties of [4-[(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]phenyl] acetate?

[4-[(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]phenyl] acetate has a molecular weight of 643.74 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(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]phenyl] acetate is sourced from PubChem (CID 124908805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).