4-[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-(oxolan-2-ylmethyl)benzamide

C32H30N4O4 — CID 4966407

About 4-[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-(oxolan-2-ylmethyl)benzamide

4-[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-(oxolan-2-ylmethyl)benzamide (PubChem CID 4966407) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[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-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[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-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4966407
• Molecular Formula: C32H30N4O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.23
• IUPAC Name: 4-[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-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(C(=O)NCC5CCCO5)cc4)C(=O)N32)cc1
• InChI: InChI=1S/C32H30N4O4/c1-19-8-10-20(11-9-19)29-28-25(24-6-2-3-7-26(24)34-28)17-27-31(38)35(32(39)36(27)29)22-14-12-21(13-15-22)30(37)33-18-23-5-4-16-40-23/h2-3,6-15,23,27,29,34H,4-5,16-18H2,1H3,(H,33,37)
• InChIKey: JHOZNIPWXXSRIM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.87
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-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-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-[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-(oxolan-2-ylmethyl)benzamide (CID 4966407) is 4-[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-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[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-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-[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-(oxolan-2-ylmethyl)benzamide is Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(C(=O)NCC5CCCO5)cc4)C(=O)N32)cc1.

What is the InChIKey of 4-[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-(oxolan-2-ylmethyl)benzamide?

The InChIKey is JHOZNIPWXXSRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-19-8-10-20(11-9-19)29-28-25(24-6-2-3-7-26(24)34-28)17-27-31(38)35(32(39)36(27)29)22-14-12-21(13-15-22)30(37)33-18-23-5-4-16-40-23/h2-3,6-15,23,27,29,34H,4-5,16-18H2,1H3,(H,33,37).

What are the key properties of 4-[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-(oxolan-2-ylmethyl)benzamide?

4-[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-(oxolan-2-ylmethyl)benzamide has a molecular weight of 534.62 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4966407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).