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-(3-morpholin-4-ylpropyl)benzamide

C34H35N5O4 — CID 73256135

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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 73256135) has the molecular formula C34H35N5O4 and a molecular weight of 577.68 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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 73256135
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.27
• 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-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NCCCN4CCOCC4)C(=O)N32)cc1
• InChI: InChI=1S/C34H35N5O4/c1-22-11-13-23(14-12-22)31-30-26(24-7-2-4-9-27(24)36-30)21-29-33(41)39(34(42)38(29)31)28-10-5-3-8-25(28)32(40)35-15-6-16-37-17-19-43-20-18-37/h2-5,7-14,29,31,36H,6,15-21H2,1H3,(H,35,40)
• InChIKey: AEEUCCIYTLQIKG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide (CID 73256135) 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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NCCCN4CCOCC4)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-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is AEEUCCIYTLQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-22-11-13-23(14-12-22)31-30-26(24-7-2-4-9-27(24)36-30)21-29-33(41)39(34(42)38(29)31)28-10-5-3-8-25(28)32(40)35-15-6-16-37-17-19-43-20-18-37/h2-5,7-14,29,31,36H,6,15-21H2,1H3,(H,35,40).

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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 577.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 73256135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).