1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea

C34H45N3O4 — CID 4650098

About 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 4650098) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 4650098
• Molecular Formula: C34H45N3O4
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.34
• IUPAC Name: 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C34H45N3O4/c38-22-23-4-6-27(7-5-23)31-17-30(21-37-12-2-1-3-13-37)40-32(41-31)28-8-10-29(11-9-28)35-33(39)36-34-18-24-14-25(19-34)16-26(15-24)20-34/h4-11,24-26,30-32,38H,1-3,12-22H2,(H2,35,36,39)
• InChIKey: OVVPRTHDBXFKQI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	6.30
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-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 4650098) is 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1ccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is OVVPRTHDBXFKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c38-22-23-4-6-27(7-5-23)31-17-30(21-37-12-2-1-3-13-37)40-32(41-31)28-8-10-29(11-9-28)35-33(39)36-34-18-24-14-25(19-34)16-26(15-24)20-34/h4-11,24-26,30-32,38H,1-3,12-22H2,(H2,35,36,39).

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

1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 559.75 g/mol, XLogP of 6.30, 7 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-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 4650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).