N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide

C30H29N3O6 — CID 5173291

About N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide

N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide (PubChem CID 5173291) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide
• PubChem CID: 5173291
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide
• SMILES: COc1ccc(C=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1COc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C30H29N3O6/c1-17-12-18(2)27(19(3)13-17)33-29(36)25(28(35)32-30(33)37)15-21-6-11-26(38-5)22(14-21)16-39-24-9-7-23(8-10-24)31-20(4)34/h6-15H,16H2,1-5H3,(H,31,34)(H,32,35,37)
• InChIKey: KZMNNEJCKCOELH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide?

The IUPAC name of N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide (CID 5173291) is N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide is COc1ccc(C=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1COc1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide?

The InChIKey is KZMNNEJCKCOELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-17-12-18(2)27(19(3)13-17)33-29(36)25(28(35)32-30(33)37)15-21-6-11-26(38-5)22(14-21)16-39-24-9-7-23(8-10-24)31-20(4)34/h6-15H,16H2,1-5H3,(H,31,34)(H,32,35,37).

What are the key properties of N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide?

N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide has a molecular weight of 527.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 5173291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).