10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C33H30N4O6 — CID 3669484

About 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3669484) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 3669484
• Molecular Formula: C33H30N4O6
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.22
• IUPAC Name: 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: CCOc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C33H30N4O6/c1-3-43-26-16-10-15-23(28(26)38)27-22-17-18-34-31(41)36(21-13-8-5-9-14-21)32(42)37(34)25(22)19-24-29(39)35(30(40)33(24,27)2)20-11-6-4-7-12-20/h4-17,24-25,27,38H,3,18-19H2,1-2H3
• InChIKey: GQFJSBLJWCDRNN-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3669484) is 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is CCOc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

What is the InChIKey of 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is GQFJSBLJWCDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O6/c1-3-43-26-16-10-15-23(28(26)38)27-22-17-18-34-31(41)36(21-13-8-5-9-14-21)32(42)37(34)25(22)19-24-29(39)35(30(40)33(24,27)2)20-11-6-4-7-12-20/h4-17,24-25,27,38H,3,18-19H2,1-2H3.

What are the key properties of 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 578.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 3669484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).