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

C33H31NO4 — CID 40732214

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

(1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 40732214) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 40732214
• Molecular Formula: C33H31NO4
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.23
• IUPAC Name: (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(CC)C(=O)[C@@]3(CC)C(c3ccccc3)=C2c2ccccc2)cc1
• InChI: InChI=1S/C33H31NO4/c1-4-32-25(21-13-9-7-10-14-21)26(22-15-11-8-12-16-22)33(5-2,31(32)37)28-27(32)29(35)34(30(28)36)23-17-19-24(20-18-23)38-6-3/h7-20,27-28H,4-6H2,1-3H3/t27-,28-,32-,33+/m0/s1
• InChIKey: HFXKSAJGGYANSD-LCAOSWTRSA-N
• XLogP: 6.19
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 40732214) is (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(CC)C(=O)[C@@]3(CC)C(c3ccccc3)=C2c2ccccc2)cc1.

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

The InChIKey is HFXKSAJGGYANSD-LCAOSWTRSA-N. The full InChI is InChI=1S/C33H31NO4/c1-4-32-25(21-13-9-7-10-14-21)26(22-15-11-8-12-16-22)33(5-2,31(32)37)28-27(32)29(35)34(30(28)36)23-17-19-24(20-18-23)38-6-3/h7-20,27-28H,4-6H2,1-3H3/t27-,28-,32-,33+/m0/s1.

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

(1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 505.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7S)-4-(4-ethoxyphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 40732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).