1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C18H21NO4 — CID 46842613

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cccc(CC2NCCc3cc(O)c(O)cc32)c1OC
InChIInChI=1S/C18H21NO4/c1-22-17-5-3-4-12(18(17)23-2)8-14-13-10-16(21)15(20)9-11(13)6-7-19-14/h3-5,9-10,14,19-21H,6-8H2,1-2H3
InChIKeyMOTGDJGZEGTXHO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.54
Rot. Bonds4

About 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 46842613) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID46842613
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cccc(CC2NCCc3cc(O)c(O)cc32)c1OC
InChIInChI=1S/C18H21NO4/c1-22-17-5-3-4-12(18(17)23-2)8-14-13-10-16(21)15(20)9-11(13)6-7-19-14/h3-5,9-10,14,19-21H,6-8H2,1-2H3
InChIKeyMOTGDJGZEGTXHO-UHFFFAOYSA-N
XLogP2.54
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.54
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'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064
1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 159908393
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 4668451
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 10167302
(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10232098
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 46842613) is 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is COc1cccc(CC2NCCc3cc(O)c(O)cc32)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is MOTGDJGZEGTXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-17-5-3-4-12(18(17)23-2)8-14-13-10-16(21)15(20)9-11(13)6-7-19-14/h3-5,9-10,14,19-21H,6-8H2,1-2H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 315.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 46842613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).