6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

C39H51N3O5 — CID 3630276

About 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 3630276) has the molecular formula C39H51N3O5 and a molecular weight of 641.85 g/mol. Its IUPAC name is 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 3630276
• Molecular Formula: C39H51N3O5
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.38
• IUPAC Name: 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCCC3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H51N3O5/c1-28-36(26-42-23-9-4-10-24-42)46-39(47-38(28)32-16-14-30(27-43)15-17-32)33-20-18-31(19-21-33)35-12-7-6-11-34(35)25-41-37(45)13-5-3-8-22-40-29(2)44/h6-7,11-12,14-21,28,36,38-39,43H,3-5,8-10,13,22-27H2,1-2H3,(H,40,44)(H,41,45)
• InChIKey: AWZHQOFYFAWSHZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 3630276) is 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCCC3)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The InChIKey is AWZHQOFYFAWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O5/c1-28-36(26-42-23-9-4-10-24-42)46-39(47-38(28)32-16-14-30(27-43)15-17-32)33-20-18-31(19-21-33)35-12-7-6-11-34(35)25-41-37(45)13-5-3-8-22-40-29(2)44/h6-7,11-12,14-21,28,36,38-39,43H,3-5,8-10,13,22-27H2,1-2H3,(H,40,44)(H,41,45).

What are the key properties of 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 641.85 g/mol, XLogP of 6.44, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 3630276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).