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

C42H33NO5 — CID 100877668

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

(1R,2R,6R,7R)-4-benzyl-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 100877668) has the molecular formula C42H33NO5 and a molecular weight of 631.73 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-benzyl-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,6R,7R)-4-benzyl-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 100877668
• Molecular Formula: C42H33NO5
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.24
• IUPAC Name: (1R,2R,6R,7R)-4-benzyl-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(Cc4ccccc4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C42H33NO5/c1-47-32-22-18-28(19-23-32)34-35(29-20-24-33(48-2)25-21-29)42(31-16-10-5-11-17-31)37-36(41(34,40(42)46)30-14-8-4-9-15-30)38(44)43(39(37)45)26-27-12-6-3-7-13-27/h3-25,36-37H,26H2,1-2H3/t36-,37-,41+,42+/m0/s1
• InChIKey: PGRSSXGHBSYGDX-IEROYTCOSA-N
• XLogP: 6.89
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.89
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,6R,7R)-4-benzyl-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,6R,7R)-4-benzyl-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 100877668) is (1R,2R,6R,7R)-4-benzyl-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,6R,7R)-4-benzyl-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,6R,7R)-4-benzyl-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(Cc4ccccc4)C(=O)[C@H]23)cc1.

What is the InChIKey of (1R,2R,6R,7R)-4-benzyl-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 PGRSSXGHBSYGDX-IEROYTCOSA-N. The full InChI is InChI=1S/C42H33NO5/c1-47-32-22-18-28(19-23-32)34-35(29-20-24-33(48-2)25-21-29)42(31-16-10-5-11-17-31)37-36(41(34,40(42)46)30-14-8-4-9-15-30)38(44)43(39(37)45)26-27-12-6-3-7-13-27/h3-25,36-37H,26H2,1-2H3/t36-,37-,41+,42+/m0/s1.

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

(1R,2R,6R,7R)-4-benzyl-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 631.73 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-benzyl-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 100877668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).