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

C30H41N3O6 — CID 6676017

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

N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6676017) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6676017
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C30H41N3O6/c34-21-22-9-11-23(12-10-22)27-19-26(20-33-17-5-2-6-18-33)38-30(39-27)24-13-15-25(16-14-24)31-28(35)7-3-1-4-8-29(36)32-37/h9-16,26-27,30,34,37H,1-8,17-21H2,(H,31,35)(H,32,36)/t26-,27+,30+/m0/s1
• InChIKey: QRMOODWVGJZYPQ-PVTPYKNESA-N
• XLogP: 4.60
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.60
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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6676017) is N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide is O=C(CCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is QRMOODWVGJZYPQ-PVTPYKNESA-N. The full InChI is InChI=1S/C30H41N3O6/c34-21-22-9-11-23(12-10-22)27-19-26(20-33-17-5-2-6-18-33)38-30(39-27)24-13-15-25(16-14-24)31-28(35)7-3-1-4-8-29(36)32-37/h9-16,26-27,30,34,37H,1-8,17-21H2,(H,31,35)(H,32,36)/t26-,27+,30+/m0/s1.

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

N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 539.67 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6676017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).