4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide

C30H28N4O3 — CID 5112316

About 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide

4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 5112316) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide
• PubChem CID: 5112316
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide
• SMILES: CC(C)c1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)C4(C)C3=O)cc2)cc1
• InChI: InChI=1S/C30H28N4O3/c1-18(2)19-8-12-21(13-9-19)31-27(35)20-10-14-22(15-11-20)34-28(36)30(3)26-24(16-17-33(30)29(34)37)23-6-4-5-7-25(23)32-26/h4-15,18,32H,16-17H2,1-3H3,(H,31,35)
• InChIKey: SFTQXNCMBBLBMC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide?

The IUPAC name of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide (CID 5112316) is 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide?

The canonical SMILES for 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)C4(C)C3=O)cc2)cc1.

What is the InChIKey of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide?

The InChIKey is SFTQXNCMBBLBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-18(2)19-8-12-21(13-9-19)31-27(35)20-10-14-22(15-11-20)34-28(36)30(3)26-24(16-17-33(30)29(34)37)23-6-4-5-7-25(23)32-26/h4-15,18,32H,16-17H2,1-3H3,(H,31,35).

What are the key properties of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide?

4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 492.58 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 5112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).