1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C21H27NO4 — CID 3942954

IUPAC1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cc(C(C)(C)C)c(OC)cc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C21H27NO4/c1-21(2,3)15-11-18(25-4)14(10-19(15)26-5)20-13-9-17(24)16(23)8-12(13)6-7-22-20/h8-11,20,22-24H,6-7H2,1-5H3
InChIKeyBQEHWPKQUJIBSF-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.65
Rot. Bonds3

About 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 3942954) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID3942954
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cc(C(C)(C)C)c(OC)cc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C21H27NO4/c1-21(2,3)15-11-18(25-4)14(10-19(15)26-5)20-13-9-17(24)16(23)8-12(13)6-7-22-20/h8-11,20,22-24H,6-7H2,1-5H3
InChIKeyBQEHWPKQUJIBSF-UHFFFAOYSA-N
XLogP3.65
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3923460
1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3953203
1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 4668451
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3365877
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 5032744
6-(2,5-dimethoxy-4-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3382144

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 3942954) is 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is COc1cc(C(C)(C)C)c(OC)cc1C1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is BQEHWPKQUJIBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)15-11-18(25-4)14(10-19(15)26-5)20-13-9-17(24)16(23)8-12(13)6-7-22-20/h8-11,20,22-24H,6-7H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 357.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 3942954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).