2-[10-(2-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 73256065

About 2-[10-(2-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-(2-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 73256065) has the molecular formula C34H35N5O4 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[10-(2-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-(2-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: 73256065
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-[10-(2-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: Cc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3C(=O)NCCCN3CCOCC3)C(=O)N21
• InChI: InChI=1S/C34H35N5O4/c1-22-9-2-3-10-23(22)31-30-26(24-11-4-6-13-27(24)36-30)21-29-33(41)39(34(42)38(29)31)28-14-7-5-12-25(28)32(40)35-15-8-16-37-17-19-43-20-18-37/h2-7,9-14,29,31,36H,8,15-21H2,1H3,(H,35,40)
• InChIKey: YFPLUTJZUXLEEA-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-(2-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-(2-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 73256065) is 2-[10-(2-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-(2-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-(2-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 Cc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3C(=O)NCCCN3CCOCC3)C(=O)N21.

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

What are the key properties of 2-[10-(2-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-(2-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-(2-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 73256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).