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

C31H43N3O6 — CID 6672408

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

N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6672408) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6672408
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C31H43N3O6/c35-22-23-13-15-24(16-14-23)28-20-27(21-34-17-6-3-7-18-34)39-31(40-28)25-9-8-10-26(19-25)32-29(36)11-4-1-2-5-12-30(37)33-38/h8-10,13-16,19,27-28,31,35,38H,1-7,11-12,17-18,20-22H2,(H,32,36)(H,33,37)/t27-,28+,31+/m1/s1
• InChIKey: YZDTXHDSBWJCPC-XHWIWGEHSA-N
• XLogP: 4.99
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.99
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6672408) is N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is YZDTXHDSBWJCPC-XHWIWGEHSA-N. The full InChI is InChI=1S/C31H43N3O6/c35-22-23-13-15-24(16-14-23)28-20-27(21-34-17-6-3-7-18-34)39-31(40-28)25-9-8-10-26(19-25)32-29(36)11-4-1-2-5-12-30(37)33-38/h8-10,13-16,19,27-28,31,35,38H,1-7,11-12,17-18,20-22H2,(H,32,36)(H,33,37)/t27-,28+,31+/m1/s1.

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

N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 553.70 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6672408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).