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

C35H50N4O6 — CID 5135948

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

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 5135948) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 5135948
• Molecular Formula: C35H50N4O6
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.37
• IUPAC Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C35H50N4O6/c40-25-26-14-16-27(17-15-26)32-22-31(24-39-20-8-11-30(39)23-38-18-5-6-19-38)44-35(45-32)28-9-7-10-29(21-28)36-33(41)12-3-1-2-4-13-34(42)37-43/h7,9-10,14-17,21,30-32,35,40,43H,1-6,8,11-13,18-20,22-25H2,(H,36,41)(H,37,42)
• InChIKey: NWRQZMAPZGBWKV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 5135948) is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is NWRQZMAPZGBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O6/c40-25-26-14-16-27(17-15-26)32-22-31(24-39-20-8-11-30(39)23-38-18-5-6-19-38)44-35(45-32)28-9-7-10-29(21-28)36-33(41)12-3-1-2-4-13-34(42)37-43/h7,9-10,14-17,21,30-32,35,40,43H,1-6,8,11-13,18-20,22-25H2,(H,36,41)(H,37,42).

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

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 622.81 g/mol, XLogP of 5.07, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 5135948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).