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

C37H48N4O5 — CID 5072656

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

6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 5072656) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 5072656
• Molecular Formula: C37H48N4O5
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.36
• IUPAC Name: 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C37H48N4O5/c1-28(43)38-18-7-3-6-13-36(44)39-33-12-8-11-32(23-33)37-45-34(24-35(46-37)31-16-14-30(27-42)15-17-31)26-41-21-19-40(20-22-41)25-29-9-4-2-5-10-29/h2,4-5,8-12,14-17,23,34-35,37,42H,3,6-7,13,18-22,24-27H2,1H3,(H,38,43)(H,39,44)
• InChIKey: YVAJVOFJJFPXHK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 5072656) is 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is YVAJVOFJJFPXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-28(43)38-18-7-3-6-13-36(44)39-33-12-8-11-32(23-33)37-45-34(24-35(46-37)31-16-14-30(27-42)15-17-31)26-41-21-19-40(20-22-41)25-29-9-4-2-5-10-29/h2,4-5,8-12,14-17,23,34-35,37,42H,3,6-7,13,18-22,24-27H2,1H3,(H,38,43)(H,39,44).

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

6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 628.81 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 5072656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).