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

C16H17NO3 — CID 131873390

IUPAC4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol
SMILESCc1c(O)ccc2c1CNC[C@@H]2c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO3/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/t13-/m1/s1
InChIKeyILRLAKGRRDIUQI-CYBMUJFWSA-N
MW271.32 g/mol
LogP2.35
Rot. Bonds1

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

4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol (PubChem CID 131873390) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol
PubChem CID131873390
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol
SMILESCc1c(O)ccc2c1CNC[C@@H]2c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO3/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/t13-/m1/s1
InChIKeyILRLAKGRRDIUQI-CYBMUJFWSA-N
XLogP2.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.35
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?
The IUPAC name of 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol (CID 131873390) is 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol is Cc1c(O)ccc2c1CNC[C@@H]2c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol?
The InChIKey is ILRLAKGRRDIUQI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO3/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/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?
4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol has a molecular weight of 271.32 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 131873390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).