5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione

C30H25N3O9 — CID 1415166

About 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1415166) has the molecular formula C30H25N3O9 and a molecular weight of 571.54 g/mol. Its IUPAC name is 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 1415166
• Molecular Formula: C30H25N3O9
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.16
• IUPAC Name: 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C30H25N3O9/c1-39-22-10-9-16(11-17(22)15-32-27(35)19-7-5-6-8-20(19)28(32)36)12-21-26(34)31-30(38)33(29(21)37)18-13-23(40-2)25(42-4)24(14-18)41-3/h5-14H,15H2,1-4H3,(H,31,34,38)
• InChIKey: NHTLLWRWIPZFIF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1415166) is 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is NHTLLWRWIPZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O9/c1-39-22-10-9-16(11-17(22)15-32-27(35)19-7-5-6-8-20(19)28(32)36)12-21-26(34)31-30(38)33(29(21)37)18-13-23(40-2)25(42-4)24(14-18)41-3/h5-14H,15H2,1-4H3,(H,31,34,38).

What are the key properties of 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 571.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1415166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).