2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H19NO3 — CID 104557225

IUPAC2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(C)CC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO3/c1-10(2)8-14(17)16-7-6-12-11(9-16)4-3-5-13(12)15(18)19/h3-5,10H,6-9H2,1-2H3,(H,18,19)
InChIKeyZSSWFKJUKIEANN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.32
Rot. Bonds3

About 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557225) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557225
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(C)CC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO3/c1-10(2)8-14(17)16-7-6-12-11(9-16)4-3-5-13(12)15(18)19/h3-5,10H,6-9H2,1-2H3,(H,18,19)
InChIKeyZSSWFKJUKIEANN-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557225) is 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC(C)CC(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ZSSWFKJUKIEANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)8-14(17)16-7-6-12-11(9-16)4-3-5-13(12)15(18)19/h3-5,10H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).