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

C31H32N4O5 — CID 131664729

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

5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 131664729) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 131664729
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(CC2(CN3CC4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H32N4O5/c1-2-40-25-13-11-21(12-14-25)16-31(28(37)32-30(39)35(29(31)38)24-7-4-3-5-8-24)20-33-17-22-15-23(19-33)26-9-6-10-27(36)34(26)18-22/h3-14,22-23H,2,15-20H2,1H3,(H,32,37,39)/t22?,23-,31?/m0/s1
• InChIKey: HHGLGWBDWWOZDR-UUFXRHMRSA-N
• XLogP: 3.18
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.18
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 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 131664729) is 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione is CCOc1ccc(CC2(CN3CC4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1.

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

The InChIKey is HHGLGWBDWWOZDR-UUFXRHMRSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-2-40-25-13-11-21(12-14-25)16-31(28(37)32-30(39)35(29(31)38)24-7-4-3-5-8-24)20-33-17-22-15-23(19-33)26-9-6-10-27(36)34(26)18-22/h3-14,22-23H,2,15-20H2,1H3,(H,32,37,39)/t22?,23-,31?/m0/s1.

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

5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 540.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-ethoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 131664729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).