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

C28H25N3O7 — CID 3753385

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

N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide (PubChem CID 3753385) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide
• PubChem CID: 3753385
• Molecular Formula: C28H25N3O7
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide
• SMILES: COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)c1
• InChI: InChI=1S/C28H25N3O7/c1-17(32)29-20-8-10-22(11-9-20)38-16-19-13-18(7-12-25(19)37-3)14-24-26(33)30-28(35)31(27(24)34)21-5-4-6-23(15-21)36-2/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35)
• InChIKey: NOXSTAGWPKBMMM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide (CID 3753385) is N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide is COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)c1.

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

The InChIKey is NOXSTAGWPKBMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-17(32)29-20-8-10-22(11-9-20)38-16-19-13-18(7-12-25(19)37-3)14-24-26(33)30-28(35)31(27(24)34)21-5-4-6-23(15-21)36-2/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,35).

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

N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide has a molecular weight of 515.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 3753385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).