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

C16H21NO3 — CID 4541895

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-16(2,10-15(19)20)9-14(18)17-8-7-12-5-3-4-6-13(12)11-17/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKeyYKYLEWXTOVXBAN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.46
Rot. Bonds4

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

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 4541895) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID4541895
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-16(2,10-15(19)20)9-14(18)17-8-7-12-5-3-4-6-13(12)11-17/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKeyYKYLEWXTOVXBAN-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 4541895) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is YKYLEWXTOVXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,10-15(19)20)9-14(18)17-8-7-12-5-3-4-6-13(12)11-17/h3-6H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.46, 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)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 4541895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).