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

C38H35N3O8 — CID 91668489

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

N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 91668489) has the molecular formula C38H35N3O8 and a molecular weight of 661.71 g/mol. Its IUPAC name is N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 91668489
• Molecular Formula: C38H35N3O8
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.24
• IUPAC Name: N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@]23CO[C@H]([C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O2)[C@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H35N3O8/c1-45-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(46-2)20-16-28)48-24-37-23-47-32(33(37)42)35(49-37)41-22-21-31(40-36(41)44)39-34(43)25-9-5-3-6-10-25/h3-22,32-33,35,42H,23-24H2,1-2H3,(H,39,40,43,44)/t32-,33+,35+,37+/m0/s1
• InChIKey: CJLDDJQAEGSEFN-CWEDSRHFSA-N
• XLogP: 4.55
• TPSA: 130.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	4.55
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,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide (CID 91668489) is N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@@]23CO[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,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is CJLDDJQAEGSEFN-CWEDSRHFSA-N. The full InChI is InChI=1S/C38H35N3O8/c1-45-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(46-2)20-16-28)48-24-37-23-47-32(33(37)42)35(49-37)41-22-21-31(40-36(41)44)39-34(43)25-9-5-3-6-10-25/h3-22,32-33,35,42H,23-24H2,1-2H3,(H,39,40,43,44)/t32-,33+,35+,37+/m0/s1.

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

N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 661.71 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 91668489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).