N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C35H43N3O6 — CID 3279174

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

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 3279174) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 3279174
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C35H43N3O6/c39-24-25-13-15-27(16-14-25)32-21-31(23-38-17-2-1-3-18-38)43-35(44-32)30-10-5-9-29(20-30)28-8-4-7-26(19-28)22-36-33(40)11-6-12-34(41)37-42/h4-5,7-10,13-16,19-20,31-32,35,39,42H,1-3,6,11-12,17-18,21-24H2,(H,36,40)(H,37,41)
• InChIKey: NIEAQZADVWRKAB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 3279174) is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is NIEAQZADVWRKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c39-24-25-13-15-27(16-14-25)32-21-31(23-38-17-2-1-3-18-38)43-35(44-32)30-10-5-9-29(20-30)28-8-4-7-26(19-28)22-36-33(40)11-6-12-34(41)37-42/h4-5,7-10,13-16,19-20,31-32,35,39,42H,1-3,6,11-12,17-18,21-24H2,(H,36,40)(H,37,41).

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

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 601.74 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3279174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).