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

C38H52N4O4 — CID 3545950

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

1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3545950) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 3545950
• Molecular Formula: C38H52N4O4
• Molecular Weight: 628.86 g/mol
• Exact Mass: 628.40
• IUPAC Name: 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C38H52N4O4/c43-25-26-8-10-30(11-9-26)35-19-34(24-42-14-4-7-33(42)23-41-12-1-2-13-41)45-36(46-35)31-5-3-6-32(18-31)39-37(44)40-38-20-27-15-28(21-38)17-29(16-27)22-38/h3,5-6,8-11,18,27-29,33-36,43H,1-2,4,7,12-17,19-25H2,(H2,39,40,44)
• InChIKey: ABKPBRXWOJKFML-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 3545950) is 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is ABKPBRXWOJKFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O4/c43-25-26-8-10-30(11-9-26)35-19-34(24-42-14-4-7-33(42)23-41-12-1-2-13-41)45-36(46-35)31-5-3-6-32(18-31)39-37(44)40-38-20-27-15-28(21-38)17-29(16-27)22-38/h3,5-6,8-11,18,27-29,33-36,43H,1-2,4,7,12-17,19-25H2,(H2,39,40,44).

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

1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 628.86 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3545950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).