2-[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]-N-(2-phenylethyl)benzamide

C35H30N4O3 — CID 73256252

About 2-[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]-N-(2-phenylethyl)benzamide

2-[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]-N-(2-phenylethyl)benzamide (PubChem CID 73256252) has the molecular formula C35H30N4O3 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[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]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[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]-N-(2-phenylethyl)benzamide
• PubChem CID: 73256252
• Molecular Formula: C35H30N4O3
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[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]-N-(2-phenylethyl)benzamide
• SMILES: Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NCCc4ccccc4)C(=O)N32)cc1
• InChI: InChI=1S/C35H30N4O3/c1-22-15-17-24(18-16-22)32-31-27(25-11-5-7-13-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-14-8-6-12-26(29)33(40)36-20-19-23-9-3-2-4-10-23/h2-18,30,32,37H,19-21H2,1H3,(H,36,40)
• InChIKey: DUCGSIBFSAODKS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[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]-N-(2-phenylethyl)benzamide?

The IUPAC name of 2-[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]-N-(2-phenylethyl)benzamide (CID 73256252) is 2-[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]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 2-[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]-N-(2-phenylethyl)benzamide is Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NCCc4ccccc4)C(=O)N32)cc1.

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

The InChIKey is DUCGSIBFSAODKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3/c1-22-15-17-24(18-16-22)32-31-27(25-11-5-7-13-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-14-8-6-12-26(29)33(40)36-20-19-23-9-3-2-4-10-23/h2-18,30,32,37H,19-21H2,1H3,(H,36,40).

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

2-[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]-N-(2-phenylethyl)benzamide has a molecular weight of 554.65 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 73256252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).