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

C42H33NO5 — CID 99724508

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

(1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99724508) has the molecular formula C42H33NO5 and a molecular weight of 631.73 g/mol. Its IUPAC name is (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99724508
• Molecular Formula: C42H33NO5
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.24
• IUPAC Name: (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-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(c4ccccc4C)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C42H33NO5/c1-26-12-10-11-17-33(26)43-38(44)36-37(39(43)45)42(30-15-8-5-9-16-30)35(28-20-24-32(48-3)25-21-28)34(27-18-22-31(47-2)23-19-27)41(36,40(42)46)29-13-6-4-7-14-29/h4-25,36-37H,1-3H3/t36-,37+,41+,42-
• InChIKey: ZKBXEYRMFGVGRF-BNYMOMJGSA-N
• XLogP: 7.20
• 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	631.73
LogP ≤ 5	7.20
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 (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99724508) is (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-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(c4ccccc4C)C(=O)[C@@H]23)cc1.

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

The InChIKey is ZKBXEYRMFGVGRF-BNYMOMJGSA-N. The full InChI is InChI=1S/C42H33NO5/c1-26-12-10-11-17-33(26)43-38(44)36-37(39(43)45)42(30-15-8-5-9-16-30)35(28-20-24-32(48-3)25-21-28)34(27-18-22-31(47-2)23-19-27)41(36,40(42)46)29-13-6-4-7-14-29/h4-25,36-37H,1-3H3/t36-,37+,41+,42-.

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

(1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-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 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99724508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).