2-(12,14-dioxo-10-phenyl-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

C36H32N4O3 — CID 73256298

About 2-(12,14-dioxo-10-phenyl-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

2-(12,14-dioxo-10-phenyl-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 73256298) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-(12,14-dioxo-10-phenyl-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: 2-(12,14-dioxo-10-phenyl-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: 73256298
• Molecular Formula: C36H32N4O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-(12,14-dioxo-10-phenyl-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: CC(CCc1ccccc1)NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O
• InChI: InChI=1S/C36H32N4O3/c1-23(20-21-24-12-4-2-5-13-24)37-34(41)27-17-9-11-19-30(27)40-35(42)31-22-28-26-16-8-10-18-29(26)38-32(28)33(39(31)36(40)43)25-14-6-3-7-15-25/h2-19,23,31,33,38H,20-22H2,1H3,(H,37,41)
• InChIKey: AQHSSWHPMVUTCX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	6.40
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-(12,14-dioxo-10-phenyl-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 2-(12,14-dioxo-10-phenyl-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 73256298) is 2-(12,14-dioxo-10-phenyl-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 2-(12,14-dioxo-10-phenyl-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 2-(12,14-dioxo-10-phenyl-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 CC(CCc1ccccc1)NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O.

What is the InChIKey of 2-(12,14-dioxo-10-phenyl-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 AQHSSWHPMVUTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-23(20-21-24-12-4-2-5-13-24)37-34(41)27-17-9-11-19-30(27)40-35(42)31-22-28-26-16-8-10-18-29(26)38-32(28)33(39(31)36(40)43)25-14-6-3-7-15-25/h2-19,23,31,33,38H,20-22H2,1H3,(H,37,41).

What are the key properties of 2-(12,14-dioxo-10-phenyl-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?

2-(12,14-dioxo-10-phenyl-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 568.68 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,14-dioxo-10-phenyl-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 73256298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).