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

C44H35NO7 — CID 100886482

About (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 100886482) has the molecular formula C44H35NO7 and a molecular weight of 689.76 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 100886482
• Molecular Formula: C44H35NO7
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.24
• IUPAC Name: (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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(c4cc(C(C)=O)ccc4OC)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C44H35NO7/c1-26(46)29-19-24-35(52-4)34(25-29)45-40(47)38-39(41(45)48)44(31-13-9-6-10-14-31)37(28-17-22-33(51-3)23-18-28)36(27-15-20-32(50-2)21-16-27)43(38,42(44)49)30-11-7-5-8-12-30/h5-25,38-39H,1-4H3/t38-,39-,43+,44+/m0/s1
• InChIKey: DHZPAPUMNMWQOO-DTZNFVFYSA-N
• XLogP: 7.10
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-acetyl-2-methoxyphenyl)-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-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 100886482) is (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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-(5-acetyl-2-methoxyphenyl)-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-(5-acetyl-2-methoxyphenyl)-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(c4cc(C(C)=O)ccc4OC)C(=O)[C@H]23)cc1.

What is the InChIKey of (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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 DHZPAPUMNMWQOO-DTZNFVFYSA-N. The full InChI is InChI=1S/C44H35NO7/c1-26(46)29-19-24-35(52-4)34(25-29)45-40(47)38-39(41(45)48)44(31-13-9-6-10-14-31)37(28-17-22-33(51-3)23-18-28)36(27-15-20-32(50-2)21-16-27)43(38,42(44)49)30-11-7-5-8-12-30/h5-25,38-39H,1-4H3/t38-,39-,43+,44+/m0/s1.

What are the key properties of (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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-(5-acetyl-2-methoxyphenyl)-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 689.76 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-(5-acetyl-2-methoxyphenyl)-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 100886482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).