N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide

C36H51N3O6 — CID 4020535

About N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 4020535) has the molecular formula C36H51N3O6 and a molecular weight of 621.82 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 4020535
• Molecular Formula: C36H51N3O6
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.38
• IUPAC Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: CC1(C)CC2CC(C)(CN2CC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)O2)C1
• InChI: InChI=1S/C36H51N3O6/c1-35(2)19-29-20-36(3,23-35)24-39(29)21-30-18-31(26-12-10-25(22-40)11-13-26)45-34(44-30)27-14-16-28(17-15-27)37-32(41)8-6-4-5-7-9-33(42)38-43/h10-17,29-31,34,40,43H,4-9,18-24H2,1-3H3,(H,37,41)(H,38,42)
• InChIKey: ALKNASHPZPSOMO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	6.41
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-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 4020535) is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

What is the SMILES notation for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The canonical SMILES for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is CC1(C)CC2CC(C)(CN2CC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)O2)C1.

What is the InChIKey of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The InChIKey is ALKNASHPZPSOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O6/c1-35(2)19-29-20-36(3,23-35)24-39(29)21-30-18-31(26-12-10-25(22-40)11-13-26)45-34(44-30)27-14-16-28(17-15-27)37-32(41)8-6-4-5-7-9-33(42)38-43/h10-17,29-31,34,40,43H,4-9,18-24H2,1-3H3,(H,37,41)(H,38,42).

What are the key properties of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 621.82 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 4020535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).