(1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C41H30ClNO5 — CID 100811527

About (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 100811527) has the molecular formula C41H30ClNO5 and a molecular weight of 652.15 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 100811527
• Molecular Formula: C41H30ClNO5
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.18
• IUPAC Name: (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C41H30ClNO5/c1-47-31-21-13-25(14-22-31)33-34(26-15-23-32(48-2)24-16-26)41(28-11-7-4-8-12-28)36-35(40(33,39(41)46)27-9-5-3-6-10-27)37(44)43(38(36)45)30-19-17-29(42)18-20-30/h3-24,35-36H,1-2H3/t35-,36+,40+,41-
• InChIKey: MUTAIRQOSKJAPN-NQCYILGJSA-N
• XLogP: 7.55
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	7.55
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 (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 100811527) is (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is MUTAIRQOSKJAPN-NQCYILGJSA-N. The full InChI is InChI=1S/C41H30ClNO5/c1-47-31-21-13-25(14-22-31)33-34(26-15-23-32(48-2)24-16-26)41(28-11-7-4-8-12-28)36-35(40(33,39(41)46)27-9-5-3-6-10-27)37(44)43(38(36)45)30-19-17-29(42)18-20-30/h3-24,35-36H,1-2H3/t35-,36+,40+,41-.

What are the key properties of (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 652.15 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 100811527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).