5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid

C14H17NO3 — CID 27396946

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H17NO3/c16-13(6-3-7-14(17)18)15-9-8-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2,(H,17,18)
InChIKeyQWEXPRMLUBWZOX-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.83
Rot. Bonds4

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid

5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid (PubChem CID 27396946) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
PubChem CID27396946
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H17NO3/c16-13(6-3-7-14(17)18)15-9-8-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2,(H,17,18)
InChIKeyQWEXPRMLUBWZOX-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
CID 141118832
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid (CID 27396946) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The InChIKey is QWEXPRMLUBWZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(6-3-7-14(17)18)15-9-8-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2,(H,17,18).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 27396946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).