(2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C28H24N4O4 — CID 40824839

About (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

(2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 40824839) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

• Compound Name: (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• PubChem CID: 40824839
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• SMILES: CCc1ccc([C@@H]2CN3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
• InChI: InChI=1S/C28H24N4O4/c1-3-17-8-10-18(11-9-17)22-16-30-27(34)31(19-12-14-20(15-13-19)32(35)36)26(33)28(30,2)25-24(22)21-6-4-5-7-23(21)29-25/h4-15,22,29H,3,16H2,1-2H3/t22-,28-/m0/s1
• InChIKey: WZWPSWFWXBLSCS-DWACAAAGSA-N
• XLogP: 5.47
• TPSA: 99.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The IUPAC name of (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 40824839) is (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

What is the SMILES notation for (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The canonical SMILES for (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCc1ccc([C@@H]2CN3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1.

What is the InChIKey of (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The InChIKey is WZWPSWFWXBLSCS-DWACAAAGSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-3-17-8-10-18(11-9-17)22-16-30-27(34)31(19-12-14-20(15-13-19)32(35)36)26(33)28(30,2)25-24(22)21-6-4-5-7-23(21)29-25/h4-15,22,29H,3,16H2,1-2H3/t22-,28-/m0/s1.

What are the key properties of (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

(2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 480.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 40824839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).