1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C44H49N3O7 — CID 69253353

About 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 69253353) has the molecular formula C44H49N3O7 and a molecular weight of 731.89 g/mol. Its IUPAC name is 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 69253353
• Molecular Formula: C44H49N3O7
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.36
• IUPAC Name: 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OCC23CC(C(n4cc(C)c(=O)[nH]c4=O)O2)N(C(=O)CC24CC5CC(CC(C5)C2)C4)C3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H49N3O7/c1-28-25-46(41(50)45-39(28)49)40-37-23-43(54-40,26-47(37)38(48)24-42-20-29-17-30(21-42)19-31(18-29)22-42)27-53-44(32-7-5-4-6-8-32,33-9-13-35(51-2)14-10-33)34-11-15-36(52-3)16-12-34/h4-16,25,29-31,37,40H,17-24,26-27H2,1-3H3,(H,45,49,50)
• InChIKey: YOMIQUXOJUYQFX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 112.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 69253353) is 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OCC23CC(C(n4cc(C)c(=O)[nH]c4=O)O2)N(C(=O)CC24CC5CC(CC(C5)C2)C4)C3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is YOMIQUXOJUYQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O7/c1-28-25-46(41(50)45-39(28)49)40-37-23-43(54-40,26-47(37)38(48)24-42-20-29-17-30(21-42)19-31(18-29)22-42)27-53-44(32-7-5-4-6-8-32,33-9-13-35(51-2)14-10-33)34-11-15-36(52-3)16-12-34/h4-16,25,29-31,37,40H,17-24,26-27H2,1-3H3,(H,45,49,50).

What are the key properties of 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 731.89 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 69253353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).