13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C28H31N3O2 — CID 3739155

About 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 3739155) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 3739155
• Molecular Formula: C28H31N3O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.24
• IUPAC Name: 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCCCC4)C(=O)N32)cc1
• InChI: InChI=1S/C28H31N3O2/c1-17(2)18-12-14-19(15-13-18)26-25-22(21-10-6-7-11-23(21)29-25)16-24-27(32)30(28(33)31(24)26)20-8-4-3-5-9-20/h6-7,10-15,17,20,24,26,29H,3-5,8-9,16H2,1-2H3
• InChIKey: JUKJYYXSCZQVDF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The IUPAC name of 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 3739155) is 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

What is the SMILES notation for 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The canonical SMILES for 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CC(C)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCCCC4)C(=O)N32)cc1.

What is the InChIKey of 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The InChIKey is JUKJYYXSCZQVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-17(2)18-12-14-19(15-13-18)26-25-22(21-10-6-7-11-23(21)29-25)16-24-27(32)30(28(33)31(24)26)20-8-4-3-5-9-20/h6-7,10-15,17,20,24,26,29H,3-5,8-9,16H2,1-2H3.

What are the key properties of 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 441.58 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 3739155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).