(3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C10H11NO4 — CID 12926159

IUPAC(3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cc(O)c(O)cc2CN1
InChIInChI=1S/C10H11NO4/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13/h2-3,7,11-13H,1,4H2,(H,14,15)/t7-/m0/s1
InChIKeyUIPNPFUNPXYKGP-ZETCQYMHSA-N
MW209.20 g/mol
LogP0.20
Rot. Bonds1

About (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 12926159) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID12926159
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cc(O)c(O)cc2CN1
InChIInChI=1S/C10H11NO4/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13/h2-3,7,11-13H,1,4H2,(H,14,15)/t7-/m0/s1
InChIKeyUIPNPFUNPXYKGP-ZETCQYMHSA-N
XLogP0.20
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 12926159) is (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2cc(O)c(O)cc2CN1.
What is the InChIKey of (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is UIPNPFUNPXYKGP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11NO4/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13/h2-3,7,11-13H,1,4H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.20, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 12926159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).