1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C18H21NO3 — CID 3953203

IUPAC1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1ccc(C2NCCc3cc(O)c(O)cc32)c(C)c1C
InChIInChI=1S/C18H21NO3/c1-10-11(2)17(22-3)5-4-13(10)18-14-9-16(21)15(20)8-12(14)6-7-19-18/h4-5,8-9,18-21H,6-7H2,1-3H3
InChIKeyOVJLVCGORIFNNL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 3953203) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID3953203
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1ccc(C2NCCc3cc(O)c(O)cc32)c(C)c1C
InChIInChI=1S/C18H21NO3/c1-10-11(2)17(22-3)5-4-13(10)18-14-9-16(21)15(20)8-12(14)6-7-19-18/h4-5,8-9,18-21H,6-7H2,1-3H3
InChIKeyOVJLVCGORIFNNL-UHFFFAOYSA-N
XLogP2.96
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.96
H-Bond Donors ≤ 53
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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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3923460
1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 4668451
1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3942954
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
5-ethoxy-6-methoxy-1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4672498
1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3939481
(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 90672494
(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 27108865
1-(2-amino-5-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10788933
(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 686375
1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10502104
4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
CID 5195515

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 3953203) is 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is COc1ccc(C2NCCc3cc(O)c(O)cc32)c(C)c1C.
What is the InChIKey of 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is OVJLVCGORIFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-10-11(2)17(22-3)5-4-13(10)18-14-9-16(21)15(20)8-12(14)6-7-19-18/h4-5,8-9,18-21H,6-7H2,1-3H3.
What are the key properties of 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 299.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 3953203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).