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

C43H55N3O4 — CID 6694177

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

1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6694177) has the molecular formula C43H55N3O4 and a molecular weight of 677.93 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6694177
• Molecular Formula: C43H55N3O4
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.42
• IUPAC Name: 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCCCCCC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C43H55N3O4/c47-29-30-9-11-36(12-10-30)40-23-39(28-46-17-4-2-1-3-5-18-46)49-41(50-40)37-15-13-35(14-16-37)38-8-6-7-31(22-38)27-44-42(48)45-43-24-32-19-33(25-43)21-34(20-32)26-43/h6-16,22,32-34,39-41,47H,1-5,17-21,23-29H2,(H2,44,45,48)/t32?,33?,34?,39-,40+,41+,43?/m0/s1
• InChIKey: ZFJXMLVKYZWMIY-FSQYPYQQSA-N
• XLogP: 8.43
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6694177) is 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCCCCCC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is ZFJXMLVKYZWMIY-FSQYPYQQSA-N. The full InChI is InChI=1S/C43H55N3O4/c47-29-30-9-11-36(12-10-30)40-23-39(28-46-17-4-2-1-3-5-18-46)49-41(50-40)37-15-13-35(14-16-37)38-8-6-7-31(22-38)27-44-42(48)45-43-24-32-19-33(25-43)21-34(20-32)26-43/h6-16,22,32-34,39-41,47H,1-5,17-21,23-29H2,(H2,44,45,48)/t32?,33?,34?,39-,40+,41+,43?/m0/s1.

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

1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 677.93 g/mol, XLogP of 8.43, 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-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6694177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).