N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide

C35H44N4O6 — CID 6678450

About N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide

N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (PubChem CID 6678450) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• PubChem CID: 6678450
• Molecular Formula: C35H44N4O6
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• SMILES: O=C(CCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C35H44N4O6/c40-25-27-13-15-28(16-14-27)32-22-31(24-39-19-17-38(18-20-39)23-26-7-2-1-3-8-26)44-35(45-32)29-9-6-10-30(21-29)36-33(41)11-4-5-12-34(42)37-43/h1-3,6-10,13-16,21,31-32,35,40,43H,4-5,11-12,17-20,22-25H2,(H,36,41)(H,37,42)/t31-,32+,35+/m0/s1
• InChIKey: NLIQMPJCQXTYCM-GTXBZULCSA-N
• XLogP: 4.55
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (CID 6678450) is N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

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

The canonical SMILES for N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is NLIQMPJCQXTYCM-GTXBZULCSA-N. The full InChI is InChI=1S/C35H44N4O6/c40-25-27-13-15-28(16-14-27)32-22-31(24-39-19-17-38(18-20-39)23-26-7-2-1-3-8-26)44-35(45-32)29-9-6-10-30(21-29)36-33(41)11-4-5-12-34(42)37-43/h1-3,6-10,13-16,21,31-32,35,40,43H,4-5,11-12,17-20,22-25H2,(H,36,41)(H,37,42)/t31-,32+,35+/m0/s1.

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

N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide has a molecular weight of 616.76 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 6678450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).