1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one

C14H15NO — CID 116609250

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H15NO/c1-2-3-4-14(16)12-6-5-11-7-8-15-10-13(11)9-12/h5-6,9,15H,4,7-8,10H2,1H3
InChIKeyHCFORKRWGLNCDI-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.93
Rot. Bonds2

About 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one

1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one (PubChem CID 116609250) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one
PubChem CID116609250
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H15NO/c1-2-3-4-14(16)12-6-5-11-7-8-15-10-13(11)9-12/h5-6,9,15H,4,7-8,10H2,1H3
InChIKeyHCFORKRWGLNCDI-UHFFFAOYSA-N
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.93
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

2-(3,5-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609213
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
2-(2,6-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609302
2-(5-ethylthiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609415
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609315
2-(1-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609303
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
4-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-3-ynamide
CID 170473248
1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one
CID 116554292

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one (CID 116609250) is 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one is CC#CCC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one?
The InChIKey is HCFORKRWGLNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-3-4-14(16)12-6-5-11-7-8-15-10-13(11)9-12/h5-6,9,15H,4,7-8,10H2,1H3.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one has a molecular weight of 213.28 g/mol, XLogP of 1.93, 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-7-yl)pent-3-yn-1-one is sourced from PubChem (CID 116609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).