(4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol

C22H37NO2 — CID 166634183

IUPAC(4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCCCCCCCCCCCCOc1ccc2c(c1)[C@@H](O)CN(C)C2
InChIInChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-12-15-25-20-14-13-19-17-23(2)18-22(24)21(19)16-20/h13-14,16,22,24H,3-12,15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyLCERVAXJFZFHDH-QFIPXVFZSA-N
MW347.54 g/mol
LogP5.47
Rot. Bonds12

About (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 166634183) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID166634183
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCCCCCCCCCCCCOc1ccc2c(c1)[C@@H](O)CN(C)C2
InChIInChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-12-15-25-20-14-13-19-17-23(2)18-22(24)21(19)16-20/h13-14,16,22,24H,3-12,15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyLCERVAXJFZFHDH-QFIPXVFZSA-N
XLogP5.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol (CID 166634183) is (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol is CCCCCCCCCCCCOc1ccc2c(c1)[C@@H](O)CN(C)C2.
What is the InChIKey of (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is LCERVAXJFZFHDH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-12-15-25-20-14-13-19-17-23(2)18-22(24)21(19)16-20/h13-14,16,22,24H,3-12,15,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 347.54 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-dodecoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 166634183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).