2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol

C23H30N2O2 — CID 23723495

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O
InChIInChI=1S/C23H30N2O2/c1-2-27-22-11-5-9-20(23(22)26)15-24-13-6-10-21(17-24)25-14-12-18-7-3-4-8-19(18)16-25/h3-5,7-9,11,21,26H,2,6,10,12-17H2,1H3
InChIKeyFXBWUMYZDFNSIT-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.81
Rot. Bonds5

About 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol

2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol (PubChem CID 23723495) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol
PubChem CID23723495
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O
InChIInChI=1S/C23H30N2O2/c1-2-27-22-11-5-9-20(23(22)26)15-24-13-6-10-21(17-24)25-14-12-18-7-3-4-8-19(18)16-25/h3-5,7-9,11,21,26H,2,6,10,12-17H2,1H3
InChIKeyFXBWUMYZDFNSIT-UHFFFAOYSA-N
XLogP3.81
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol 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 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol (CID 23723495) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol is CCOc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol?
The InChIKey is FXBWUMYZDFNSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-2-27-22-11-5-9-20(23(22)26)15-24-13-6-10-21(17-24)25-14-12-18-7-3-4-8-19(18)16-25/h3-5,7-9,11,21,26H,2,6,10,12-17H2,1H3.
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol has a molecular weight of 366.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-6-ethoxyphenol is sourced from PubChem (CID 23723495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).