N-(4-ethoxyphenyl)-2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)benzamide

C29H26N4O4 — CID 4837232

About N-(4-ethoxyphenyl)-2-(10-methyl-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-(4-ethoxyphenyl)-2-(10-methyl-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 4837232) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(10-methyl-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-(4-ethoxyphenyl)-2-(10-methyl-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: 4837232
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-(4-ethoxyphenyl)-2-(10-methyl-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: CCOc1ccc(NC(=O)c2ccccc2N2C(=O)C3Cc4c([nH]c5ccccc45)C(C)N3C2=O)cc1
• InChI: InChI=1S/C29H26N4O4/c1-3-37-19-14-12-18(13-15-19)30-27(34)21-9-5-7-11-24(21)33-28(35)25-16-22-20-8-4-6-10-23(20)31-26(22)17(2)32(25)29(33)36/h4-15,17,25,31H,3,16H2,1-2H3,(H,30,34)
• InChIKey: HFEQVOOIAXJGHK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.27
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-(4-ethoxyphenyl)-2-(10-methyl-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-(4-ethoxyphenyl)-2-(10-methyl-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 4837232) is N-(4-ethoxyphenyl)-2-(10-methyl-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-(4-ethoxyphenyl)-2-(10-methyl-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-(4-ethoxyphenyl)-2-(10-methyl-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 CCOc1ccc(NC(=O)c2ccccc2N2C(=O)C3Cc4c([nH]c5ccccc45)C(C)N3C2=O)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-(10-methyl-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 HFEQVOOIAXJGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-3-37-19-14-12-18(13-15-19)30-27(34)21-9-5-7-11-24(21)33-28(35)25-16-22-20-8-4-6-10-23(20)31-26(22)17(2)32(25)29(33)36/h4-15,17,25,31H,3,16H2,1-2H3,(H,30,34).

What are the key properties of N-(4-ethoxyphenyl)-2-(10-methyl-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-(4-ethoxyphenyl)-2-(10-methyl-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 494.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-(10-methyl-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 4837232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).