N-[2-(4-methoxyphenyl)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]benzamide

C36H32N4O4 — CID 73256401

About N-[2-(4-methoxyphenyl)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]benzamide

N-[2-(4-methoxyphenyl)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]benzamide (PubChem CID 73256401) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)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]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)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]benzamide
• PubChem CID: 73256401
• Molecular Formula: C36H32N4O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.24
• IUPAC Name: N-[2-(4-methoxyphenyl)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]benzamide
• SMILES: COc1ccc(CCNC(=O)c2ccc(N3C(=O)C4Cc5c([nH]c6ccccc56)C(c5ccc(C)cc5)N4C3=O)cc2)cc1
• InChI: InChI=1S/C36H32N4O4/c1-22-7-11-24(12-8-22)33-32-29(28-5-3-4-6-30(28)38-32)21-31-35(42)39(36(43)40(31)33)26-15-13-25(14-16-26)34(41)37-20-19-23-9-17-27(44-2)18-10-23/h3-18,31,33,38H,19-21H2,1-2H3,(H,37,41)
• InChIKey: MCBSJNKYGHQGJB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
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 N-[2-(4-methoxyphenyl)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]benzamide?

The IUPAC name of N-[2-(4-methoxyphenyl)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]benzamide (CID 73256401) is N-[2-(4-methoxyphenyl)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]benzamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)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]benzamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)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]benzamide is COc1ccc(CCNC(=O)c2ccc(N3C(=O)C4Cc5c([nH]c6ccccc56)C(c5ccc(C)cc5)N4C3=O)cc2)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)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]benzamide?

The InChIKey is MCBSJNKYGHQGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-22-7-11-24(12-8-22)33-32-29(28-5-3-4-6-30(28)38-32)21-31-35(42)39(36(43)40(31)33)26-15-13-25(14-16-26)34(41)37-20-19-23-9-17-27(44-2)18-10-23/h3-18,31,33,38H,19-21H2,1-2H3,(H,37,41).

What are the key properties of N-[2-(4-methoxyphenyl)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]benzamide?

N-[2-(4-methoxyphenyl)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]benzamide has a molecular weight of 584.68 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)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]benzamide is sourced from PubChem (CID 73256401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).