2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C17H17NO3 — CID 104559625

IUPAC2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(Cc1ccccc1O)C2
InChIInChI=1S/C17H17NO3/c19-16-7-2-1-4-13(16)11-18-9-8-14-12(10-18)5-3-6-15(14)17(20)21/h1-7,19H,8-11H2,(H,20,21)
InChIKeyLWSRNTRLNHJOOI-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.65
Rot. Bonds3

About 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559625) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559625
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(Cc1ccccc1O)C2
InChIInChI=1S/C17H17NO3/c19-16-7-2-1-4-13(16)11-18-9-8-14-12(10-18)5-3-6-15(14)17(20)21/h1-7,19H,8-11H2,(H,20,21)
InChIKeyLWSRNTRLNHJOOI-UHFFFAOYSA-N
XLogP2.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 69047243
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559402
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 167762623
2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559336

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559625) is 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(Cc1ccccc1O)C2.
What is the InChIKey of 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is LWSRNTRLNHJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16-7-2-1-4-13(16)11-18-9-8-14-12(10-18)5-3-6-15(14)17(20)21/h1-7,19H,8-11H2,(H,20,21).
What are the key properties of 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).