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

C28H34N4O7 — CID 3381522

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

1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3381522) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3381522
• Molecular Formula: C28H34N4O7
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(OC)c(OC)cc1CC1(CN2CC3CC(C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O
• InChI: InChI=1S/C28H34N4O7/c1-29-25(34)28(26(35)30(2)27(29)36,12-18-10-22(38-4)23(39-5)11-21(18)37-3)16-31-13-17-9-19(15-31)20-7-6-8-24(33)32(20)14-17/h6-8,10-11,17,19H,9,12-16H2,1-5H3
• InChIKey: ORSPKOGLIZTSTG-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 110.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
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 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3381522) is 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1cc(OC)c(OC)cc1CC1(CN2CC3CC(C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O.

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

The InChIKey is ORSPKOGLIZTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-29-25(34)28(26(35)30(2)27(29)36,12-18-10-22(38-4)23(39-5)11-21(18)37-3)16-31-13-17-9-19(15-31)20-7-6-8-24(33)32(20)14-17/h6-8,10-11,17,19H,9,12-16H2,1-5H3.

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

1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 538.60 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3381522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).