3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid

C40H25Cl2NO5 — CID 99651314

About 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid

3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid (PubChem CID 99651314) has the molecular formula C40H25Cl2NO5 and a molecular weight of 670.55 g/mol. Its IUPAC name is 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
• PubChem CID: 99651314
• Molecular Formula: C40H25Cl2NO5
• Molecular Weight: 670.55 g/mol
• Exact Mass: 669.11
• IUPAC Name: 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccc(Cl)cc4)C(=O)[C@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)c1
• InChI: InChI=1S/C40H25Cl2NO5/c41-28-18-14-26(15-19-28)39-31(23-8-3-1-4-9-23)32(24-10-5-2-6-11-24)40(38(39)48,27-16-20-29(42)21-17-27)34-33(39)35(44)43(36(34)45)30-13-7-12-25(22-30)37(46)47/h1-22,33-34H,(H,46,47)/t33-,34+,39-,40-/m1/s1
• InChIKey: RJGDRQQXCKWHSY-GWOGJWAKSA-N
• XLogP: 7.88
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.55
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid?

The IUPAC name of 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid (CID 99651314) is 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid.

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

The canonical SMILES for 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccc(Cl)cc4)C(=O)[C@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)c1.

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

The InChIKey is RJGDRQQXCKWHSY-GWOGJWAKSA-N. The full InChI is InChI=1S/C40H25Cl2NO5/c41-28-18-14-26(15-19-28)39-31(23-8-3-1-4-9-23)32(24-10-5-2-6-11-24)40(38(39)48,27-16-20-29(42)21-17-27)34-33(39)35(44)43(36(34)45)30-13-7-12-25(22-30)37(46)47/h1-22,33-34H,(H,46,47)/t33-,34+,39-,40-/m1/s1.

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

3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid has a molecular weight of 670.55 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid is sourced from PubChem (CID 99651314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).