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

C32H29NO3 — CID 98688236

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

(1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98688236) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 98688236
• Molecular Formula: C32H29NO3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.21
• IUPAC Name: (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C32H29NO3/c1-4-31-24(21-12-8-6-9-13-21)25(22-14-10-7-11-15-22)32(5-2,30(31)36)27-26(31)28(34)33(29(27)35)23-18-16-20(3)17-19-23/h6-19,26-27H,4-5H2,1-3H3/t26-,27-,31-,32+/m1/s1
• InChIKey: VCYUQBBWVZLXJB-ITWZUIQWSA-N
• XLogP: 6.10
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98688236) is (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.

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

The InChIKey is VCYUQBBWVZLXJB-ITWZUIQWSA-N. The full InChI is InChI=1S/C32H29NO3/c1-4-31-24(21-12-8-6-9-13-21)25(22-14-10-7-11-15-22)32(5-2,30(31)36)27-26(31)28(34)33(29(27)35)23-18-16-20(3)17-19-23/h6-19,26-27H,4-5H2,1-3H3/t26-,27-,31-,32+/m1/s1.

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

(1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 475.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6S,7R)-1,7-diethyl-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98688236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).