1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C49H57N5O5 — CID 5004680

About 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 5004680) has the molecular formula C49H57N5O5 and a molecular weight of 796.03 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 5004680
• Molecular Formula: C49H57N5O5
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.44
• IUPAC Name: 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OC(c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C49H57N5O5/c1-31-44(29-53-19-17-41(18-20-53)54-43-8-3-2-7-42(43)51-48(54)57)58-46(59-45(31)38-11-9-32(30-55)10-12-38)39-15-13-37(14-16-39)40-6-4-5-33(24-40)28-50-47(56)52-49-25-34-21-35(26-49)23-36(22-34)27-49/h2-16,24,31,34-36,41,44-46,55H,17-23,25-30H2,1H3,(H,51,57)(H2,50,52,56)
• InChIKey: PUIUSWBQDWDSKM-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 120.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 5004680) is 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OC(c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is PUIUSWBQDWDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N5O5/c1-31-44(29-53-19-17-41(18-20-53)54-43-8-3-2-7-42(43)51-48(54)57)58-46(59-45(31)38-11-9-32(30-55)10-12-38)39-15-13-37(14-16-39)40-6-4-5-33(24-40)28-50-47(56)52-49-25-34-21-35(26-49)23-36(22-34)27-49/h2-16,24,31,34-36,41,44-46,55H,17-23,25-30H2,1H3,(H,51,57)(H2,50,52,56).

What are the key properties of 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 796.03 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 5004680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).