1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

C32H34N4O5 — CID 154808585

About 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 154808585) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 154808585
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)C(Cc3ccc(C)cc3)(CN3CC4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1
• InChI: InChI=1S/C32H34N4O5/c1-3-41-26-13-11-25(12-14-26)36-30(39)32(29(38)33-31(36)40,16-22-9-7-21(2)8-10-22)20-34-17-23-15-24(19-34)27-5-4-6-28(37)35(27)18-23/h4-14,23-24H,3,15-20H2,1-2H3,(H,33,38,40)/t23?,24-,32?/m0/s1
• InChIKey: STOQBZCABIRZJT-ZGPQHVOCSA-N
• XLogP: 3.49
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 154808585) is 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)C(Cc3ccc(C)cc3)(CN3CC4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is STOQBZCABIRZJT-ZGPQHVOCSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-3-41-26-13-11-25(12-14-26)36-30(39)32(29(38)33-31(36)40,16-22-9-7-21(2)8-10-22)20-34-17-23-15-24(19-34)27-5-4-6-28(37)35(27)18-23/h4-14,23-24H,3,15-20H2,1-2H3,(H,33,38,40)/t23?,24-,32?/m0/s1.

What are the key properties of 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 554.65 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-5-[(4-methylphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 154808585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).