1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one

C31H43ClN2O5 — CID 132769457

About 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one

1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one (PubChem CID 132769457) has the molecular formula C31H43ClN2O5 and a molecular weight of 559.15 g/mol. Its IUPAC name is 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
• PubChem CID: 132769457
• Molecular Formula: C31H43ClN2O5
• Molecular Weight: 559.15 g/mol
• Exact Mass: 558.29
• IUPAC Name: 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
• SMILES: COc1ccc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCN1CCCCCC1=O
• InChI: InChI=1S/C31H43ClN2O5/c1-23-17-26(18-24(2)30(23)32)39-22-31(36)12-7-13-33(21-31)20-25-10-11-27(37-3)28(19-25)38-16-8-15-34-14-6-4-5-9-29(34)35/h10-11,17-19,36H,4-9,12-16,20-22H2,1-3H3
• InChIKey: LJWNXLHCWHVICG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?

The IUPAC name of 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one (CID 132769457) is 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one.

What is the SMILES notation for 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?

The canonical SMILES for 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one is COc1ccc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCN1CCCCCC1=O.

What is the InChIKey of 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?

The InChIKey is LJWNXLHCWHVICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O5/c1-23-17-26(18-24(2)30(23)32)39-22-31(36)12-7-13-33(21-31)20-25-10-11-27(37-3)28(19-25)38-16-8-15-34-14-6-4-5-9-29(34)35/h10-11,17-19,36H,4-9,12-16,20-22H2,1-3H3.

What are the key properties of 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?

1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one has a molecular weight of 559.15 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one is sourced from PubChem (CID 132769457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).