(10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C28H25N3O3 — CID 40872575

About (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 40872575) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 40872575
• Molecular Formula: C28H25N3O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.19
• IUPAC Name: (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1
• InChI: InChI=1S/C28H25N3O3/c1-3-34-20-14-12-19(13-15-20)30-27(32)24-16-22-21-6-4-5-7-23(21)29-25(22)26(31(24)28(30)33)18-10-8-17(2)9-11-18/h4-15,24,26,29H,3,16H2,1-2H3/t24-,26+/m0/s1
• InChIKey: ZPUQXVIVWZCGDY-AZGAKELHSA-N
• XLogP: 5.36
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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 (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The IUPAC name of (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 40872575) is (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

What is the SMILES notation for (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The canonical SMILES for (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCOc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1.

What is the InChIKey of (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The InChIKey is ZPUQXVIVWZCGDY-AZGAKELHSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-3-34-20-14-12-19(13-15-20)30-27(32)24-16-22-21-6-4-5-7-23(21)29-25(22)26(31(24)28(30)33)18-10-8-17(2)9-11-18/h4-15,24,26,29H,3,16H2,1-2H3/t24-,26+/m0/s1.

What are the key properties of (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

(10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 451.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-13-(4-ethoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 40872575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).