ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

C29H25N3O4 — CID 4838503

About ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate (PubChem CID 4838503) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• PubChem CID: 4838503
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccc(C)cc4)N3C2=O)cc1
• InChI: InChI=1S/C29H25N3O4/c1-3-36-28(34)19-12-14-20(15-13-19)31-27(33)24-16-22-21-6-4-5-7-23(21)30-25(22)26(32(24)29(31)35)18-10-8-17(2)9-11-18/h4-15,24,26,30H,3,16H2,1-2H3
• InChIKey: YIZPIKVEZBOFDH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The IUPAC name of ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate (CID 4838503) is ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate.

What is the SMILES notation for ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The canonical SMILES for ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccc(C)cc4)N3C2=O)cc1.

What is the InChIKey of ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The InChIKey is YIZPIKVEZBOFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-3-36-28(34)19-12-14-20(15-13-19)31-27(33)24-16-22-21-6-4-5-7-23(21)30-25(22)26(32(24)29(31)35)18-10-8-17(2)9-11-18/h4-15,24,26,30H,3,16H2,1-2H3.

What are the key properties of ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate has a molecular weight of 479.54 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate is sourced from PubChem (CID 4838503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).