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

C38H49N3O5 — CID 4143013

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

6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 4143013) has the molecular formula C38H49N3O5 and a molecular weight of 627.83 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 4143013
• Molecular Formula: C38H49N3O5
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.37
• IUPAC Name: 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C38H49N3O5/c1-28(43)39-19-5-2-4-14-37(44)40-25-30-10-8-11-32(22-30)33-12-9-13-34(23-33)38-45-35(26-41-20-6-3-7-21-41)24-36(46-38)31-17-15-29(27-42)16-18-31/h8-13,15-18,22-23,35-36,38,42H,2-7,14,19-21,24-27H2,1H3,(H,39,43)(H,40,44)
• InChIKey: VWAOPERRESWHJT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	6.19
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-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 4143013) is 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is VWAOPERRESWHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O5/c1-28(43)39-19-5-2-4-14-37(44)40-25-30-10-8-11-32(22-30)33-12-9-13-34(23-33)38-45-35(26-41-20-6-3-7-21-41)24-36(46-38)31-17-15-29(27-42)16-18-31/h8-13,15-18,22-23,35-36,38,42H,2-7,14,19-21,24-27H2,1H3,(H,39,43)(H,40,44).

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

6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 627.83 g/mol, XLogP of 6.19, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 4143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).