1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one

C13H13NO — CID 116549661

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C13H13NO/c1-2-5-13(15)12-8-10-6-3-4-7-11(10)9-14-12/h1,3-4,6-7,12,14H,5,8-9H2
InChIKeyTUZBCYAVXFGRDK-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.29
Rot. Bonds2

About 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one

1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one (PubChem CID 116549661) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
PubChem CID116549661
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C13H13NO/c1-2-5-13(15)12-8-10-6-3-4-7-11(10)9-14-12/h1,3-4,6-7,12,14H,5,8-9H2
InChIKeyTUZBCYAVXFGRDK-UHFFFAOYSA-N
XLogP1.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-en-1-one
CID 116549670
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549733
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
CID 116549717
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
2-(4-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549786
cyclopentyl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 68917458
cyclobutyl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549860
cyclohexyl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549688
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
CID 116549750

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one (CID 116549661) is 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one is C#CCC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one?
The InChIKey is TUZBCYAVXFGRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-5-13(15)12-8-10-6-3-4-7-11(10)9-14-12/h1,3-4,6-7,12,14H,5,8-9H2.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one has a molecular weight of 199.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one is sourced from PubChem (CID 116549661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).