[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone

C22H27N3O3 — CID 131929400

About [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone

[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone (PubChem CID 131929400) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 131929400
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
• SMILES: Cn1ccnc1C(O)C1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1
• InChI: InChI=1S/C22H27N3O3/c1-22(2,28)10-7-16-5-4-6-18(15-16)21(27)25-12-8-17(9-13-25)19(26)20-23-11-14-24(20)3/h4-6,11,14-15,17,19,26,28H,8-9,12-13H2,1-3H3
• InChIKey: DESFNTNJNWKABG-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 78.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone (CID 131929400) is [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone is Cn1ccnc1C(O)C1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1.

What is the InChIKey of [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is DESFNTNJNWKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,28)10-7-16-5-4-6-18(15-16)21(27)25-12-8-17(9-13-25)19(26)20-23-11-14-24(20)3/h4-6,11,14-15,17,19,26,28H,8-9,12-13H2,1-3H3.

What are the key properties of [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 131929400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).