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

C15H19NO4 — CID 104557211

IUPAC2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOCCCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-20-9-3-6-14(17)16-8-7-12-11(10-16)4-2-5-13(12)15(18)19/h2,4-5H,3,6-10H2,1H3,(H,18,19)
InChIKeyHGJFSUVOEHWTFF-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds5

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

2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557211) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557211
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOCCCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-20-9-3-6-14(17)16-8-7-12-11(10-16)4-2-5-13(12)15(18)19/h2,4-5H,3,6-10H2,1H3,(H,18,19)
InChIKeyHGJFSUVOEHWTFF-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557211) is 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is COCCCC(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is HGJFSUVOEHWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-9-3-6-14(17)16-8-7-12-11(10-16)4-2-5-13(12)15(18)19/h2,4-5H,3,6-10H2,1H3,(H,18,19).
What are the key properties of 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).