1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

C38H47N3O4 — CID 6704378

About 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6704378) has the molecular formula C38H47N3O4 and a molecular weight of 609.81 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6704378
• Molecular Formula: C38H47N3O4
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.36
• IUPAC Name: 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: C[C@H]1[C@@H](CN(C)Cc2ccccc2)O[C@@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C38H47N3O4/c1-25-34(23-41(2)22-26-6-4-3-5-7-26)44-36(45-35(25)31-10-8-27(24-42)9-11-31)32-12-14-33(15-13-32)39-37(43)40-38-19-28-16-29(20-38)18-30(17-28)21-38/h3-15,25,28-30,34-36,42H,16-24H2,1-2H3,(H2,39,40,43)/t25-,28?,29?,30?,34+,35+,36+,38?/m0/s1
• InChIKey: IXTDQDGSDLQLNQ-PBWUOCIRSA-N
• XLogP: 7.19
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6704378) is 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is C[C@H]1[C@@H](CN(C)Cc2ccccc2)O[C@@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is IXTDQDGSDLQLNQ-PBWUOCIRSA-N. The full InChI is InChI=1S/C38H47N3O4/c1-25-34(23-41(2)22-26-6-4-3-5-7-26)44-36(45-35(25)31-10-8-27(24-42)9-11-31)32-12-14-33(15-13-32)39-37(43)40-38-19-28-16-29(20-38)18-30(17-28)21-38/h3-15,25,28-30,34-36,42H,16-24H2,1-2H3,(H2,39,40,43)/t25-,28?,29?,30?,34+,35+,36+,38?/m0/s1.

What are the key properties of 1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 609.81 g/mol, XLogP of 7.19, 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-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6704378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).