6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H19NO3 — CID 68884922

IUPAC6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CC1c2ccc(O)cc2CCN1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9(2)7-13-12-4-3-11(16)8-10(12)5-6-15(13)14(17)18/h3-4,8-9,13,16H,5-7H2,1-2H3,(H,17,18)
InChIKeyYLUHSNJAIYBSJQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.02
Rot. Bonds2

About 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 68884922) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID68884922
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CC1c2ccc(O)cc2CCN1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9(2)7-13-12-4-3-11(16)8-10(12)5-6-15(13)14(17)18/h3-4,8-9,13,16H,5-7H2,1-2H3,(H,17,18)
InChIKeyYLUHSNJAIYBSJQ-UHFFFAOYSA-N
XLogP3.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 68884922) is 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)CC1c2ccc(O)cc2CCN1C(=O)O.
What is the InChIKey of 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YLUHSNJAIYBSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)7-13-12-4-3-11(16)8-10(12)5-6-15(13)14(17)18/h3-4,8-9,13,16H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 68884922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).