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

C37H34N4O4 — CID 73256445

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

4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 73256445) has the molecular formula C37H34N4O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide
• PubChem CID: 73256445
• Molecular Formula: C37H34N4O4
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.26
• IUPAC Name: 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide
• SMILES: COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(C(=O)NC(C)CCc5ccccc5)cc4)C(=O)N32)cc1
• InChI: InChI=1S/C37H34N4O4/c1-23(12-13-24-8-4-3-5-9-24)38-35(42)26-14-18-27(19-15-26)40-36(43)32-22-30-29-10-6-7-11-31(29)39-33(30)34(41(32)37(40)44)25-16-20-28(45-2)21-17-25/h3-11,14-21,23,32,34,39H,12-13,22H2,1-2H3,(H,38,42)
• InChIKey: ALYYPXHQIHIRRB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.41
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 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide?

The IUPAC name of 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide (CID 73256445) is 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide.

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

The canonical SMILES for 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide is COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(C(=O)NC(C)CCc5ccccc5)cc4)C(=O)N32)cc1.

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

The InChIKey is ALYYPXHQIHIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O4/c1-23(12-13-24-8-4-3-5-9-24)38-35(42)26-14-18-27(19-15-26)40-36(43)32-22-30-29-10-6-7-11-31(29)39-33(30)34(41(32)37(40)44)25-16-20-28(45-2)21-17-25/h3-11,14-21,23,32,34,39H,12-13,22H2,1-2H3,(H,38,42).

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

4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 598.70 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 73256445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).