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

C22H28N2O2 — CID 23723945

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN2CCCC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C22H28N2O2/c1-26-21-8-9-22(25)19(13-21)14-23-11-4-7-20(16-23)24-12-10-17-5-2-3-6-18(17)15-24/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-16H2,1H3
InChIKeyPENRQOGHLCRUNW-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.42
Rot. Bonds4

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

2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol (PubChem CID 23723945) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol
PubChem CID23723945
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN2CCCC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C22H28N2O2/c1-26-21-8-9-22(25)19(13-21)14-23-11-4-7-20(16-23)24-12-10-17-5-2-3-6-18(17)15-24/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-16H2,1H3
InChIKeyPENRQOGHLCRUNW-UHFFFAOYSA-N
XLogP3.42
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol (CID 23723945) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol is COc1ccc(O)c(CN2CCCC(N3CCc4ccccc4C3)C2)c1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol?
The InChIKey is PENRQOGHLCRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-26-21-8-9-22(25)19(13-21)14-23-11-4-7-20(16-23)24-12-10-17-5-2-3-6-18(17)15-24/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-16H2,1H3.
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-4-methoxyphenol has a molecular weight of 352.48 g/mol, XLogP of 3.42, 4 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]-4-methoxyphenol is sourced from PubChem (CID 23723945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).