(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C16H17NO2 — CID 826427

IUPAC(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCc1ccc([C@H]2Cc3cc(O)c(O)cc3CN2)cc1
InChIInChI=1S/C16H17NO2/c1-10-2-4-11(5-3-10)14-6-12-7-15(18)16(19)8-13(12)9-17-14/h2-5,7-8,14,17-19H,6,9H2,1H3/t14-/m1/s1
InChIKeyADZWPLBRSZUUJP-CQSZACIVSA-N
MW255.32 g/mol
LogP2.79
Rot. Bonds1

About (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 826427) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID826427
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCc1ccc([C@H]2Cc3cc(O)c(O)cc3CN2)cc1
InChIInChI=1S/C16H17NO2/c1-10-2-4-11(5-3-10)14-6-12-7-15(18)16(19)8-13(12)9-17-14/h2-5,7-8,14,17-19H,6,9H2,1H3/t14-/m1/s1
InChIKeyADZWPLBRSZUUJP-CQSZACIVSA-N
XLogP2.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7-methyl-3-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101369322
5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride
CID 115027658
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 10882055
5,7-dimethyl-2-(4-methylphenyl)-2,3-dihydro-1H-indole
CID 4013983
(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
CID 57340488
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
1-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-isoindole
CID 84735923
5,7-difluoro-2-(4-methylphenyl)-2,3-dihydro-1H-indole
CID 3662859
3-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 123699781
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
5-methyl-2-(4-methylphenyl)-2,3-dihydro-1H-pyrrole
CID 89032198
(7-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride
CID 91928406

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 826427) is (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Cc1ccc([C@H]2Cc3cc(O)c(O)cc3CN2)cc1.
What is the InChIKey of (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is ADZWPLBRSZUUJP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-2-4-11(5-3-10)14-6-12-7-15(18)16(19)8-13(12)9-17-14/h2-5,7-8,14,17-19H,6,9H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 255.32 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 826427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).