4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride

C16H18ClNO3 — CID 131873389

IUPAC4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride
SMILESCc1c(O)ccc2c1CNC[C@@H]2c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-9-12-7-17-8-13(11(12)3-5-14(9)18)10-2-4-15(19)16(20)6-10;/h2-6,13,17-20H,7-8H2,1H3;1H/t13-;/m1./s1
InChIKeyKOHRHUOQWWENTM-BTQNPOSSSA-N
MW307.78 g/mol
LogP2.77
Rot. Bonds1

About 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride

4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride (PubChem CID 131873389) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride
PubChem CID131873389
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride
SMILESCc1c(O)ccc2c1CNC[C@@H]2c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-9-12-7-17-8-13(11(12)3-5-14(9)18)10-2-4-15(19)16(20)6-10;/h2-6,13,17-20H,7-8H2,1H3;1H/t13-;/m1./s1
InChIKeyKOHRHUOQWWENTM-BTQNPOSSSA-N
XLogP2.77
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride (CID 131873389) is 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride is Cc1c(O)ccc2c1CNC[C@@H]2c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride?
The InChIKey is KOHRHUOQWWENTM-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-9-12-7-17-8-13(11(12)3-5-14(9)18)10-2-4-15(19)16(20)6-10;/h2-6,13,17-20H,7-8H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride?
4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.77, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 131873389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).