ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate

C17H23NO3 — CID 13101561

IUPACethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)10-6-5-9-16(19)18-12-11-14-7-3-4-8-15(14)13-18/h3-4,7-8H,2,5-6,9-13H2,1H3
InChIKeyBCTARRHYNZNQBD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.69
Rot. Bonds6

About ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate

ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate (PubChem CID 13101561) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
PubChem CID13101561
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)10-6-5-9-16(19)18-12-11-14-7-3-4-8-15(14)13-18/h3-4,7-8H,2,5-6,9-13H2,1H3
InChIKeyBCTARRHYNZNQBD-UHFFFAOYSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7341459
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
The IUPAC name of ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate (CID 13101561) is ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
The canonical SMILES for ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate is CCOC(=O)CCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
The InChIKey is BCTARRHYNZNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-17(20)10-6-5-9-16(19)18-12-11-14-7-3-4-8-15(14)13-18/h3-4,7-8H,2,5-6,9-13H2,1H3.
What are the key properties of ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate has a molecular weight of 289.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate is sourced from PubChem (CID 13101561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).