4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol

C21H19NO — CID 59715669

IUPAC4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C21H19NO/c1-21(2,23)13-11-16-7-9-17(10-8-16)15-20-19-6-4-3-5-18(19)12-14-22-20/h3-10,12,14,23H,15H2,1-2H3
InChIKeyLQPBYKNKASQUAX-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.95
Rot. Bonds2

About 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol

4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 59715669) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol
PubChem CID59715669
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C21H19NO/c1-21(2,23)13-11-16-7-9-17(10-8-16)15-20-19-6-4-3-5-18(19)12-14-22-20/h3-10,12,14,23H,15H2,1-2H3
InChIKeyLQPBYKNKASQUAX-UHFFFAOYSA-N
XLogP3.95
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol (CID 59715669) is 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(Cc2nccc3ccccc23)cc1.
What is the InChIKey of 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is LQPBYKNKASQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-21(2,23)13-11-16-7-9-17(10-8-16)15-20-19-6-4-3-5-18(19)12-14-22-20/h3-10,12,14,23H,15H2,1-2H3.
What are the key properties of 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol?
4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 301.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(isoquinolin-1-ylmethyl)phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 59715669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).