1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C40H55N3O4 — CID 4548485

About 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 4548485) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 4548485
• Molecular Formula: C40H55N3O4
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.42
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CC1(C)CC2CC(C)(CN2CC2CC(c3ccc(CO)cc3)OC(c3ccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O2)C1
• InChI: InChI=1S/C40H55N3O4/c1-38(2)19-33-20-39(3,24-38)25-43(33)22-34-15-35(31-8-6-27(23-44)7-9-31)47-36(46-34)32-10-4-26(5-11-32)21-41-37(45)42-40-16-28-12-29(17-40)14-30(13-28)18-40/h4-11,28-30,33-36,44H,12-25H2,1-3H3,(H2,41,42,45)
• InChIKey: QRXOEWBFRSXXHU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 4548485) is 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CC1(C)CC2CC(C)(CN2CC2CC(c3ccc(CO)cc3)OC(c3ccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O2)C1.

What is the InChIKey of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is QRXOEWBFRSXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-38(2)19-33-20-39(3,24-38)25-43(33)22-34-15-35(31-8-6-27(23-44)7-9-31)47-36(46-34)32-10-4-26(5-11-32)21-41-37(45)42-40-16-28-12-29(17-40)14-30(13-28)18-40/h4-11,28-30,33-36,44H,12-25H2,1-3H3,(H2,41,42,45).

What are the key properties of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 641.90 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 4548485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).