6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C12H15NO4 — CID 118959233

IUPAC6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1c(O)ccc2c1CCN(C(=O)O)C2C
InChIInChI=1S/C12H15NO4/c1-7-8-3-4-10(14)11(17-2)9(8)5-6-13(7)12(15)16/h3-4,7,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyIHVUYHMNFONBQG-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.00
Rot. Bonds1

About 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 118959233) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID118959233
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1c(O)ccc2c1CCN(C(=O)O)C2C
InChIInChI=1S/C12H15NO4/c1-7-8-3-4-10(14)11(17-2)9(8)5-6-13(7)12(15)16/h3-4,7,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyIHVUYHMNFONBQG-UHFFFAOYSA-N
XLogP2.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 118959233) is 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COc1c(O)ccc2c1CCN(C(=O)O)C2C.
What is the InChIKey of 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is IHVUYHMNFONBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-8-3-4-10(14)11(17-2)9(8)5-6-13(7)12(15)16/h3-4,7,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 118959233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).