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

C44H35NO5 — CID 99652708

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

(1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99652708) has the molecular formula C44H35NO5 and a molecular weight of 657.77 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99652708
• Molecular Formula: C44H35NO5
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.25
• IUPAC Name: (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1
• InChI: InChI=1S/C44H35NO5/c1-26-15-19-29(20-16-26)36-37(30-21-17-27(2)18-22-30)44(33-13-9-6-10-14-33)39-38(43(36,42(44)49)32-11-7-5-8-12-32)40(47)45(41(39)48)34-25-31(28(3)46)23-24-35(34)50-4/h5-25,38-39H,1-4H3/t38-,39-,43-,44-/m1/s1
• InChIKey: VMGRDSCIXPOFON-JKVKPQPUSA-N
• XLogP: 7.70
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	7.70
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,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99652708) is (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1.

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

The InChIKey is VMGRDSCIXPOFON-JKVKPQPUSA-N. The full InChI is InChI=1S/C44H35NO5/c1-26-15-19-29(20-16-26)36-37(30-21-17-27(2)18-22-30)44(33-13-9-6-10-14-33)39-38(43(36,42(44)49)32-11-7-5-8-12-32)40(47)45(41(39)48)34-25-31(28(3)46)23-24-35(34)50-4/h5-25,38-39H,1-4H3/t38-,39-,43-,44-/m1/s1.

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

(1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 657.77 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99652708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).