(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C19H23NO6 — CID 90672494

IUPAC(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cc([C@@H](O)[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIInChI=1S/C19H23NO6/c1-24-15-7-11(8-16(25-2)19(15)26-3)18(23)17-12-9-14(22)13(21)6-10(12)4-5-20-17/h6-9,17-18,20-23H,4-5H2,1-3H3/t17-,18-/m1/s1
InChIKeyMRHXJYSWOHVYII-QZTJIDSGSA-N
MW361.39 g/mol
LogP2.04
Rot. Bonds5

About (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 90672494) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID90672494
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cc([C@@H](O)[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIInChI=1S/C19H23NO6/c1-24-15-7-11(8-16(25-2)19(15)26-3)18(23)17-12-9-14(22)13(21)6-10(12)4-5-20-17/h6-9,17-18,20-23H,4-5H2,1-3H3/t17-,18-/m1/s1
InChIKeyMRHXJYSWOHVYII-QZTJIDSGSA-N
XLogP2.04
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-phenylmethanol;hydrochloride
CID 141227263
1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 54599320
1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3953203
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941
(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 162640476
1-(4-tert-butyl-2,5-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3942954
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
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 90672494) is (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is COc1cc([C@@H](O)[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC.
What is the InChIKey of (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is MRHXJYSWOHVYII-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H23NO6/c1-24-15-7-11(8-16(25-2)19(15)26-3)18(23)17-12-9-14(22)13(21)6-10(12)4-5-20-17/h6-9,17-18,20-23H,4-5H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 361.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 90672494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).