6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride

C11H20ClNO5 — CID 76965643

IUPAC6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
SMILESCOc1cc2c(c(O)c1OC)CNCC2.Cl.O.O
InChIInChI=1S/C11H15NO3.ClH.2H2O/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2;;;/h5,12-13H,3-4,6H2,1-2H3;1H;2*1H2
InChIKeyLXNMUZBDYFZDDY-UHFFFAOYSA-N
MW281.74 g/mol
LogP-0.17
Rot. Bonds2

About 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride

6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride (PubChem CID 76965643) has the molecular formula C11H20ClNO5 and a molecular weight of 281.74 g/mol. Its IUPAC name is 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
PubChem CID76965643
Molecular FormulaC11H20ClNO5
Molecular Weight281.74 g/mol
Exact Mass281.10
IUPAC Name6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
SMILESCOc1cc2c(c(O)c1OC)CNCC2.Cl.O.O
InChIInChI=1S/C11H15NO3.ClH.2H2O/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2;;;/h5,12-13H,3-4,6H2,1-2H3;1H;2*1H2
InChIKeyLXNMUZBDYFZDDY-UHFFFAOYSA-N
XLogP-0.17
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
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 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride?
The IUPAC name of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride (CID 76965643) is 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride is COc1cc2c(c(O)c1OC)CNCC2.Cl.O.O.
What is the InChIKey of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride?
The InChIKey is LXNMUZBDYFZDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.ClH.2H2O/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2;;;/h5,12-13H,3-4,6H2,1-2H3;1H;2*1H2.
What are the key properties of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride?
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride is sourced from PubChem (CID 76965643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).