5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid

C17H23NO3 — CID 83091003

IUPAC5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C17H23NO3/c1-12(2)9-13(10-16(19)20)11-18-8-7-14-5-3-4-6-15(14)17(18)21/h3-6,12-13H,7-11H2,1-2H3,(H,19,20)
InChIKeyLRYUGTKCVQGODZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.82
Rot. Bonds6

About 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid

5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid (PubChem CID 83091003) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid
PubChem CID83091003
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C17H23NO3/c1-12(2)9-13(10-16(19)20)11-18-8-7-14-5-3-4-6-15(14)17(18)21/h3-6,12-13H,7-11H2,1-2H3,(H,19,20)
InChIKeyLRYUGTKCVQGODZ-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 114144842
2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one
CID 65011152
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid
CID 83084304
2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one
CID 65014309
2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 104550344
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
CID 83084684
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104501223
2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal
CID 161401027
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid (CID 83091003) is 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid is CC(C)CC(CC(=O)O)CN1CCc2ccccc2C1=O.
What is the InChIKey of 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid?
The InChIKey is LRYUGTKCVQGODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)9-13(10-16(19)20)11-18-8-7-14-5-3-4-6-15(14)17(18)21/h3-6,12-13H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid?
5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid is sourced from PubChem (CID 83091003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).