5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

C33H36N4O6 — CID 163069707

About 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 163069707) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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: 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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: 163069707
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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: COc1ccc(CC2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1OCc1ccccc1
• InChI: InChI=1S/C33H36N4O6/c1-34-30(39)33(31(40)35(2)32(34)41,21-36-17-24-14-25(19-36)26-10-7-11-29(38)37(26)18-24)16-23-12-13-27(42-3)28(15-23)43-20-22-8-5-4-6-9-22/h4-13,15,24-25H,14,16-21H2,1-3H3/t24-,25-/m0/s1
• InChIKey: KXKNLRJCWQDZCN-DQEYMECFSA-N
• XLogP: 3.13
• TPSA: 101.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 163069707) is 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 COc1ccc(CC2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1OCc1ccccc1.

What is the InChIKey of 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 KXKNLRJCWQDZCN-DQEYMECFSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-34-30(39)33(31(40)35(2)32(34)41,21-36-17-24-14-25(19-36)26-10-7-11-29(38)37(26)18-24)16-23-12-13-27(42-3)28(15-23)43-20-22-8-5-4-6-9-22/h4-13,15,24-25H,14,16-21H2,1-3H3/t24-,25-/m0/s1.

What are the key properties of 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 584.67 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-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 163069707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).