N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide

C39H37N3O8 — CID 69183439

About N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 69183439) has the molecular formula C39H37N3O8 and a molecular weight of 675.74 g/mol. Its IUPAC name is N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 69183439
• Molecular Formula: C39H37N3O8
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.26
• IUPAC Name: N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@]23CCO[C@@H]([C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H37N3O8/c1-46-30-17-13-28(14-18-30)39(27-11-7-4-8-12-27,29-15-19-31(47-2)20-16-29)49-25-38-22-24-48-33(34(38)43)36(50-38)42-23-21-32(41-37(42)45)40-35(44)26-9-5-3-6-10-26/h3-21,23,33-34,36,43H,22,24-25H2,1-2H3,(H,40,41,44,45)/t33-,34+,36-,38-/m1/s1
• InChIKey: BZVJCTAQBOWJLY-HXLDXHICSA-N
• XLogP: 4.94
• 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	4.94
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-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide (CID 69183439) is N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@@]23CCO[C@@H]([C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is BZVJCTAQBOWJLY-HXLDXHICSA-N. The full InChI is InChI=1S/C39H37N3O8/c1-46-30-17-13-28(14-18-30)39(27-11-7-4-8-12-27,29-15-19-31(47-2)20-16-29)49-25-38-22-24-48-33(34(38)43)36(50-38)42-23-21-32(41-37(42)45)40-35(44)26-9-5-3-6-10-26/h3-21,23,33-34,36,43H,22,24-25H2,1-2H3,(H,40,41,44,45)/t33-,34+,36-,38-/m1/s1.

What are the key properties of N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 675.74 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 69183439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).