6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C16H15NO4 — CID 72998904

IUPAC6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2C(c2ccccc2)N1
InChIInChI=1S/C16H15NO4/c18-13-7-10-6-12(16(20)21)17-15(11(10)8-14(13)19)9-4-2-1-3-5-9/h1-5,7-8,12,15,17-19H,6H2,(H,20,21)
InChIKeyFUNISKGADRGTNM-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.79
Rot. Bonds2

About 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 72998904) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID72998904
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2C(c2ccccc2)N1
InChIInChI=1S/C16H15NO4/c18-13-7-10-6-12(16(20)21)17-15(11(10)8-14(13)19)9-4-2-1-3-5-9/h1-5,7-8,12,15,17-19H,6H2,(H,20,21)
InChIKeyFUNISKGADRGTNM-UHFFFAOYSA-N
XLogP1.79
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.79
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

methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 142501019
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493
6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid
CID 142501007
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 836637
6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 22326243
(5S,7R)-7-amino-5-phenyl-5,6,7,8-tetrahydronaphthalene-2,3-diol
CID 11777130
6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15920032
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
3-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 83970735
(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 135884368
7-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 115015319

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 72998904) is 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(O)c(O)cc2C(c2ccccc2)N1.
What is the InChIKey of 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is FUNISKGADRGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-13-7-10-6-12(16(20)21)17-15(11(10)8-14(13)19)9-4-2-1-3-5-9/h1-5,7-8,12,15,17-19H,6H2,(H,20,21).
What are the key properties of 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 72998904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).