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

C37H47N3O6 — CID 3921925

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

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 3921925) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 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]heptanediamide.

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]heptanediamide
• PubChem CID: 3921925
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C37H47N3O6/c41-26-27-15-17-29(18-16-27)34-23-33(25-40-19-5-2-6-20-40)45-37(46-34)32-12-8-11-31(22-32)30-10-7-9-28(21-30)24-38-35(42)13-3-1-4-14-36(43)39-44/h7-12,15-18,21-22,33-34,37,41,44H,1-6,13-14,19-20,23-26H2,(H,38,42)(H,39,43)
• InChIKey: XCSQVGLGBHINBY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

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]heptanediamide (CID 3921925) is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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]heptanediamide?

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]heptanediamide is O=C(CCCCCC(=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]heptanediamide?

The InChIKey is XCSQVGLGBHINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O6/c41-26-27-15-17-29(18-16-27)34-23-33(25-40-19-5-2-6-20-40)45-37(46-34)32-12-8-11-31(22-32)30-10-7-9-28(21-30)24-38-35(42)13-3-1-4-14-36(43)39-44/h7-12,15-18,21-22,33-34,37,41,44H,1-6,13-14,19-20,23-26H2,(H,38,42)(H,39,43).

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]heptanediamide?

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 629.80 g/mol, XLogP of 5.95, 14 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]heptanediamide is sourced from PubChem (CID 3921925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).