N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C39H37N3O8 — CID 85419277

About N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 85419277) has the molecular formula C39H37N3O8 and a molecular weight of 675.74 g/mol. Its IUPAC name is N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 85419277
• Molecular Formula: C39H37N3O8
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.26
• IUPAC Name: N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OCC23COC(C(n4cc(C)c(NC(=O)c5ccccc5)nc4=O)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H37N3O8/c1-25-22-42(37(45)41-34(25)40-35(44)26-10-6-4-7-11-26)36-32-33(43)38(50-36,23-48-32)24-49-39(27-12-8-5-9-13-27,28-14-18-30(46-2)19-15-28)29-16-20-31(47-3)21-17-29/h4-22,32-33,36,43H,23-24H2,1-3H3,(H,40,41,44,45)
• InChIKey: CTGWFRQUULNNIN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 130.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 85419277) is N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OCC23COC(C(n4cc(C)c(NC(=O)c5ccccc5)nc4=O)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is CTGWFRQUULNNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O8/c1-25-22-42(37(45)41-34(25)40-35(44)26-10-6-4-7-11-26)36-32-33(43)38(50-36,23-48-32)24-49-39(27-12-8-5-9-13-27,28-14-18-30(46-2)19-15-28)29-16-20-31(47-3)21-17-29/h4-22,32-33,36,43H,23-24H2,1-3H3,(H,40,41,44,45).

What are the key properties of N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 675.74 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 85419277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).