(8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate

C13H17NO4 — CID 13185069

IUPAC(8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate
SMILESCOc1ccc2c(c1O)CN(C)CC2OC(C)=O
InChIInChI=1S/C13H17NO4/c1-8(15)18-12-7-14(2)6-10-9(12)4-5-11(17-3)13(10)16/h4-5,12,16H,6-7H2,1-3H3
InChIKeyQCEHEZQENKDDFG-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.45
Rot. Bonds2

About (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate

(8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate (PubChem CID 13185069) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate.

Molecular Properties

Compound Name(8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate
PubChem CID13185069
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate
SMILESCOc1ccc2c(c1O)CN(C)CC2OC(C)=O
InChIInChI=1S/C13H17NO4/c1-8(15)18-12-7-14(2)6-10-9(12)4-5-11(17-3)13(10)16/h4-5,12,16H,6-7H2,1-3H3
InChIKeyQCEHEZQENKDDFG-UHFFFAOYSA-N
XLogP1.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate?
The IUPAC name of (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate (CID 13185069) is (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate.
What is the SMILES notation for (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate?
The canonical SMILES for (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate is COc1ccc2c(c1O)CN(C)CC2OC(C)=O.
What is the InChIKey of (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate?
The InChIKey is QCEHEZQENKDDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(15)18-12-7-14(2)6-10-9(12)4-5-11(17-3)13(10)16/h4-5,12,16H,6-7H2,1-3H3.
What are the key properties of (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate?
(8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate has a molecular weight of 251.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl) acetate is sourced from PubChem (CID 13185069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).