1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone

C26H27N3O4 — CID 170792460

About 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone

1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone (PubChem CID 170792460) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone
• PubChem CID: 170792460
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)O)cc3)cc2)C1
• InChI: InChI=1S/C26H27N3O4/c1-18(31)26-27-13-14-29(26)23(17-30)10-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)33-25-15-28(16-25)19(2)32/h3-4,6-9,11-14,18,23,25,30-31H,15-17H2,1-2H3/t18-,23-/m0/s1
• InChIKey: UUEUOHTXBINZRR-MBSDFSHPSA-N
• XLogP: 2.80
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone (CID 170792460) is 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone is CC(=O)N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)O)cc3)cc2)C1.

What is the InChIKey of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?

The InChIKey is UUEUOHTXBINZRR-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(31)26-27-13-14-29(26)23(17-30)10-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)33-25-15-28(16-25)19(2)32/h3-4,6-9,11-14,18,23,25,30-31H,15-17H2,1-2H3/t18-,23-/m0/s1.

What are the key properties of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?

1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 170792460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).