(3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol

C27H34ClN3O4 — CID 155993505

About (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol

(3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol (PubChem CID 155993505) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol.

Molecular Properties

• Compound Name: (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol
• PubChem CID: 155993505
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol
• SMILES: CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1
• InChI: InChI=1S/C27H34ClN3O4/c1-2-26-29-12-15-31(26)13-4-16-34-24-6-3-5-21(17-24)18-30-14-11-25(32)27(33,19-30)20-35-23-9-7-22(28)8-10-23/h3,5-10,12,15,17,25,32-33H,2,4,11,13-14,16,18-20H2,1H3/t25-,27-/m0/s1
• InChIKey: YQMXOUXBZPUGBR-BDYUSTAISA-N
• XLogP: 3.94
• TPSA: 79.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol?

The IUPAC name of (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol (CID 155993505) is (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol.

What is the SMILES notation for (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol?

The canonical SMILES for (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol is CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1.

What is the InChIKey of (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol?

The InChIKey is YQMXOUXBZPUGBR-BDYUSTAISA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-2-26-29-12-15-31(26)13-4-16-34-24-6-3-5-21(17-24)18-30-14-11-25(32)27(33,19-30)20-35-23-9-7-22(28)8-10-23/h3,5-10,12,15,17,25,32-33H,2,4,11,13-14,16,18-20H2,1H3/t25-,27-/m0/s1.

What are the key properties of (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol?

(3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol has a molecular weight of 500.04 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol is sourced from PubChem (CID 155993505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).