1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C40H49N3O4 — CID 5109120

About 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 5109120) has the molecular formula C40H49N3O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 5109120
• Molecular Formula: C40H49N3O4
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.37
• IUPAC Name: 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C40H49N3O4/c1-3-16-43(2)25-35-20-37(32-10-8-27(26-44)9-11-32)47-38(46-35)33-14-12-31(13-15-33)36-7-5-4-6-34(36)24-41-39(45)42-40-21-28-17-29(22-40)19-30(18-28)23-40/h3-15,28-30,35,37-38,44H,1,16-26H2,2H3,(H2,41,42,45)
• InChIKey: GUIVILIWTDXNDU-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 5109120) is 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

What is the InChIKey of 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is GUIVILIWTDXNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O4/c1-3-16-43(2)25-35-20-37(32-10-8-27(26-44)9-11-32)47-38(46-35)33-14-12-31(13-15-33)36-7-5-4-6-34(36)24-41-39(45)42-40-21-28-17-29(22-40)19-30(18-28)23-40/h3-15,28-30,35,37-38,44H,1,16-26H2,2H3,(H2,41,42,45).

What are the key properties of 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 635.85 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 5109120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).