1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea

C43H49N3O4 — CID 6697322

About 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6697322) has the molecular formula C43H49N3O4 and a molecular weight of 671.88 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6697322
• Molecular Formula: C43H49N3O4
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.37
• IUPAC Name: 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C43H49N3O4/c47-29-32-14-16-36(17-15-32)40-22-39(28-46(26-30-8-3-1-4-9-30)27-31-10-5-2-6-11-31)49-41(50-40)37-12-7-13-38(21-37)44-42(48)45-43-23-33-18-34(24-43)20-35(19-33)25-43/h1-17,21,33-35,39-41,47H,18-20,22-29H2,(H2,44,45,48)/t33?,34?,35?,39-,40+,41+,43?/m0/s1
• InChIKey: XFHSDYCSQNGBAS-ZRBWAAJSSA-N
• XLogP: 8.52
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6697322) is 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1cccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is XFHSDYCSQNGBAS-ZRBWAAJSSA-N. The full InChI is InChI=1S/C43H49N3O4/c47-29-32-14-16-36(17-15-32)40-22-39(28-46(26-30-8-3-1-4-9-30)27-31-10-5-2-6-11-31)49-41(50-40)37-12-7-13-38(21-37)44-42(48)45-43-23-33-18-34(24-43)20-35(19-33)25-43/h1-17,21,33-35,39-41,47H,18-20,22-29H2,(H2,44,45,48)/t33?,34?,35?,39-,40+,41+,43?/m0/s1.

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

1-(1-adamantyl)-3-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 671.88 g/mol, XLogP of 8.52, 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-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6697322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).