1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one

C15H17NO — CID 116573369

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CNCc2ccccc21
InChIInChI=1S/C15H17NO/c1-2-3-4-9-15(17)14-11-16-10-12-7-5-6-8-13(12)14/h1,5-8,14,16H,3-4,9-11H2
InChIKeyDOWHBXMLAKZALS-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.25
Rot. Bonds4

About 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one

1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one (PubChem CID 116573369) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
PubChem CID116573369
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CNCc2ccccc21
InChIInChI=1S/C15H17NO/c1-2-3-4-9-15(17)14-11-16-10-12-7-5-6-8-13(12)14/h1,5-8,14,16H,3-4,9-11H2
InChIKeyDOWHBXMLAKZALS-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260647
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
CID 116573282
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 114935408
3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573323
N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106236142
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hept-6-ynamide
CID 103909354
4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid
CID 65261957
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573285
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262406

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one (CID 116573369) is 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one is C#CCCCC(=O)C1CNCc2ccccc21.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one?
The InChIKey is DOWHBXMLAKZALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-3-4-9-15(17)14-11-16-10-12-7-5-6-8-13(12)14/h1,5-8,14,16H,3-4,9-11H2.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one has a molecular weight of 227.31 g/mol, XLogP of 2.25, 4 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-4-yl)hex-5-yn-1-one is sourced from PubChem (CID 116573369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).