8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C31H31N3O2 — CID 4836728

About 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 4836728) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

• Compound Name: 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• PubChem CID: 4836728
• Molecular Formula: C31H31N3O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.24
• IUPAC Name: 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• SMILES: CCc1ccc(C2CN3C(=O)N(c4ccc(C(C)C)cc4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1
• InChI: InChI=1S/C31H31N3O2/c1-5-20-10-12-22(13-11-20)25-18-33-30(36)34(23-16-14-21(15-17-23)19(2)3)29(35)31(33,4)28-27(25)24-8-6-7-9-26(24)32-28/h6-17,19,25,32H,5,18H2,1-4H3
• InChIKey: QIHHSLBEPAPKPG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The IUPAC name of 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 4836728) is 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

What is the SMILES notation for 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The canonical SMILES for 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCc1ccc(C2CN3C(=O)N(c4ccc(C(C)C)cc4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1.

What is the InChIKey of 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The InChIKey is QIHHSLBEPAPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-5-20-10-12-22(13-11-20)25-18-33-30(36)34(23-16-14-21(15-17-23)19(2)3)29(35)31(33,4)28-27(25)24-8-6-7-9-26(24)32-28/h6-17,19,25,32H,5,18H2,1-4H3.

What are the key properties of 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 477.61 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 4836728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).