2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid

C18H20N2O5 — CID 138045719

IUPAC2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(OC)c2c1CN(Cc1ncccc1C(=O)O)CC2O
InChIInChI=1S/C18H20N2O5/c1-24-15-5-6-16(25-2)17-12(15)8-20(10-14(17)21)9-13-11(18(22)23)4-3-7-19-13/h3-7,14,21H,8-10H2,1-2H3,(H,22,23)
InChIKeyCSKVDEDWELSMAU-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.85
Rot. Bonds5

About 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid

2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 138045719) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
PubChem CID138045719
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(OC)c2c1CN(Cc1ncccc1C(=O)O)CC2O
InChIInChI=1S/C18H20N2O5/c1-24-15-5-6-16(25-2)17-12(15)8-20(10-14(17)21)9-13-11(18(22)23)4-3-7-19-13/h3-7,14,21H,8-10H2,1-2H3,(H,22,23)
InChIKeyCSKVDEDWELSMAU-UHFFFAOYSA-N
XLogP1.85
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid (CID 138045719) is 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid is COc1ccc(OC)c2c1CN(Cc1ncccc1C(=O)O)CC2O.
What is the InChIKey of 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is CSKVDEDWELSMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-15-5-6-16(25-2)17-12(15)8-20(10-14(17)21)9-13-11(18(22)23)4-3-7-19-13/h3-7,14,21H,8-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid?
2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138045719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).