4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol

C26H27N3O3 — CID 170792737

IUPAC4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESCC(O)c1nccn1C(C#Cc1ccc(-c2ccc(C3(N)C4COCC43)cc2)cc1)CO
InChIInChI=1S/C26H27N3O3/c1-17(31)25-28-12-13-29(25)22(14-30)11-4-18-2-5-19(6-3-18)20-7-9-21(10-8-20)26(27)23-15-32-16-24(23)26/h2-3,5-10,12-13,17,22-24,30-31H,14-16,27H2,1H3
InChIKeyUQUCPIARPQNYDL-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.62
Rot. Bonds5

About 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol

4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol (PubChem CID 170792737) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol
PubChem CID170792737
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESCC(O)c1nccn1C(C#Cc1ccc(-c2ccc(C3(N)C4COCC43)cc2)cc1)CO
InChIInChI=1S/C26H27N3O3/c1-17(31)25-28-12-13-29(25)22(14-30)11-4-18-2-5-19(6-3-18)20-7-9-21(10-8-20)26(27)23-15-32-16-24(23)26/h2-3,5-10,12-13,17,22-24,30-31H,14-16,27H2,1H3
InChIKeyUQUCPIARPQNYDL-UHFFFAOYSA-N
XLogP2.62
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol (CID 170792737) is 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol is CC(O)c1nccn1C(C#Cc1ccc(-c2ccc(C3(N)C4COCC43)cc2)cc1)CO.
What is the InChIKey of 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is UQUCPIARPQNYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17(31)25-28-12-13-29(25)22(14-30)11-4-18-2-5-19(6-3-18)20-7-9-21(10-8-20)26(27)23-15-32-16-24(23)26/h2-3,5-10,12-13,17,22-24,30-31H,14-16,27H2,1H3.
What are the key properties of 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol?
4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 429.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 170792737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).