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

C14H17NO — CID 116549717

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H17NO/c1-2-3-8-14(16)13-9-11-6-4-5-7-12(11)10-15-13/h2,4-7,13,15H,1,3,8-10H2
InChIKeyNLNSHGCOIUCVHY-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.24
Rot. Bonds4

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

1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one (PubChem CID 116549717) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
PubChem CID116549717
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H17NO/c1-2-3-8-14(16)13-9-11-6-4-5-7-12(11)10-15-13/h2,4-7,13,15H,1,3,8-10H2
InChIKeyNLNSHGCOIUCVHY-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-en-1-one
CID 116549670
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
CID 116549750
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
CID 116549661
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
2-(4-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549786
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549674
2-(2-amino-3-pyridinyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549873

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one (CID 116549717) is 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one is C=CCCC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one?
The InChIKey is NLNSHGCOIUCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-8-14(16)13-9-11-6-4-5-7-12(11)10-15-13/h2,4-7,13,15H,1,3,8-10H2.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one has a molecular weight of 215.30 g/mol, XLogP of 2.24, 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-3-yl)pent-4-en-1-one is sourced from PubChem (CID 116549717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).