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

C33H36N4O7 — CID 95370690

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

(5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 95370690) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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: (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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: 95370690
• Molecular Formula: C33H36N4O7
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.26
• IUPAC Name: (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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: CCOc1ccccc1N1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
• InChI: InChI=1S/C33H36N4O7/c1-4-44-27-10-6-5-8-26(27)37-31(40)33(30(39)34-32(37)41,16-22-12-13-24(42-2)15-28(22)43-3)20-35-17-21-14-23(19-35)25-9-7-11-29(38)36(25)18-21/h5-13,15,21,23H,4,14,16-20H2,1-3H3,(H,34,39,41)/t21-,23+,33+/m1/s1
• InChIKey: PEVSCFOOQCXDTB-BRGUJNTOSA-N
• XLogP: 3.20
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 95370690) is (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 CCOc1ccccc1N1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O.

What is the InChIKey of (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 PEVSCFOOQCXDTB-BRGUJNTOSA-N. The full InChI is InChI=1S/C33H36N4O7/c1-4-44-27-10-6-5-8-26(27)37-31(40)33(30(39)34-32(37)41,16-22-12-13-24(42-2)15-28(22)43-3)20-35-17-21-14-23(19-35)25-9-7-11-29(38)36(25)18-21/h5-13,15,21,23H,4,14,16-20H2,1-3H3,(H,34,39,41)/t21-,23+,33+/m1/s1.

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

(5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 600.67 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-[[(1S,9R)-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 95370690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).