(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H15NO3 — CID 27108865

IUPAC(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cccc([C@@H]2NCCc3cc(O)c(O)cc32)c1
InChIInChI=1S/C15H15NO3/c17-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-16-15/h1-3,6-8,15-19H,4-5H2/t15-/m0/s1
InChIKeyAPWWKKZTCNEBMI-HNNXBMFYSA-N
MW257.29 g/mol
LogP2.04
Rot. Bonds1

About (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 27108865) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID27108865
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cccc([C@@H]2NCCc3cc(O)c(O)cc32)c1
InChIInChI=1S/C15H15NO3/c17-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-16-15/h1-3,6-8,15-19H,4-5H2/t15-/m0/s1
InChIKeyAPWWKKZTCNEBMI-HNNXBMFYSA-N
XLogP2.04
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.04
H-Bond Donors ≤ 54
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-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 20787389
(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047650
5-(3-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 21450204
1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 5172171
(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 686375
1-(2-amino-5-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10788933
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
1-(3-cyclobutylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543809
4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride
CID 90485988
(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047806
1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4669937
1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10502104

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 27108865) is (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cccc([C@@H]2NCCc3cc(O)c(O)cc32)c1.
What is the InChIKey of (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is APWWKKZTCNEBMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-16-15/h1-3,6-8,15-19H,4-5H2/t15-/m0/s1.
What are the key properties of (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 257.29 g/mol, XLogP of 2.04, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 27108865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).