1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C18H21NO4 — CID 4668451

IUPAC1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCOc1c(OC)cccc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C18H21NO4/c1-3-23-18-12(5-4-6-16(18)22-2)17-13-10-15(21)14(20)9-11(13)7-8-19-17/h4-6,9-10,17,19-21H,3,7-8H2,1-2H3
InChIKeyDIWLMIMTEIZVMB-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.74
Rot. Bonds4

About 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 4668451) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID4668451
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCOc1c(OC)cccc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C18H21NO4/c1-3-23-18-12(5-4-6-16(18)22-2)17-13-10-15(21)14(20)9-11(13)7-8-19-17/h4-6,9-10,17,19-21H,3,7-8H2,1-2H3
InChIKeyDIWLMIMTEIZVMB-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-ethoxy-3-methoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4694196
7-ethoxy-6-methoxy-1-(3-methoxy-2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933413
1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3953203
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
CID 674048
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3923460
4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
CID 5195515
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3942954
1-(2,6-dimethylphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3948451
1-(2-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106780917

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 4668451) is 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CCOc1c(OC)cccc1C1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is DIWLMIMTEIZVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-23-18-12(5-4-6-16(18)22-2)17-13-10-15(21)14(20)9-11(13)7-8-19-17/h4-6,9-10,17,19-21H,3,7-8H2,1-2H3.
What are the key properties of 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 315.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 4668451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).