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

C42H49N3O4 — CID 5228116

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

1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 5228116) has the molecular formula C42H49N3O4 and a molecular weight of 659.87 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 5228116
• Molecular Formula: C42H49N3O4
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.37
• IUPAC Name: 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C42H49N3O4/c1-27(35-12-11-32-5-3-4-6-36(32)20-35)45(2)25-38-21-39(33-9-7-28(26-46)8-10-33)49-40(48-38)34-13-15-37(16-14-34)43-41(47)44-42-22-29-17-30(23-42)19-31(18-29)24-42/h3-16,20,27,29-31,38-40,46H,17-19,21-26H2,1-2H3,(H2,43,44,47)
• InChIKey: XDVQQVINPOVAOB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	8.66
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-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 5228116) is 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

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

The InChIKey is XDVQQVINPOVAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N3O4/c1-27(35-12-11-32-5-3-4-6-36(32)20-35)45(2)25-38-21-39(33-9-7-28(26-46)8-10-33)49-40(48-38)34-13-15-37(16-14-34)43-41(47)44-42-22-29-17-30(23-42)19-31(18-29)24-42/h3-16,20,27,29-31,38-40,46H,17-19,21-26H2,1-2H3,(H2,43,44,47).

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

1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 659.87 g/mol, XLogP of 8.66, 9 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-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 5228116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).