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

C20H25NO3 — CID 3923460

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1ccc(C(C)(C)C)cc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C20H25NO3/c1-20(2,3)13-5-6-18(24-4)15(10-13)19-14-11-17(23)16(22)9-12(14)7-8-21-19/h5-6,9-11,19,21-23H,7-8H2,1-4H3
InChIKeyFVVSCJAWNREKJE-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.64
Rot. Bonds2

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

1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 3923460) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID3923460
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1ccc(C(C)(C)C)cc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C20H25NO3/c1-20(2,3)13-5-6-18(24-4)15(10-13)19-14-11-17(23)16(22)9-12(14)7-8-21-19/h5-6,9-11,19,21-23H,7-8H2,1-4H3
InChIKeyFVVSCJAWNREKJE-UHFFFAOYSA-N
XLogP3.64
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.64
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-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3942954
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-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
1-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543736
1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
1-(2-methoxy-5-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 5108927
1-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 5032744
6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973874
7-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543720
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 3923460) is 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is COc1ccc(C(C)(C)C)cc1C1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is FVVSCJAWNREKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)13-5-6-18(24-4)15(10-13)19-14-11-17(23)16(22)9-12(14)7-8-21-19/h5-6,9-11,19,21-23H,7-8H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 327.42 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 3923460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).