(1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol

C14H15N2O2+ — CID 7047653

IUPAC(1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILESOc1cc2c(cc1O)[C@@H](c1cccnc1)[NH2+]CC2
InChIInChI=1S/C14H14N2O2/c17-12-6-9-3-5-16-14(11(9)7-13(12)18)10-2-1-4-15-8-10/h1-2,4,6-8,14,16-18H,3,5H2/p+1/t14-/m1/s1
InChIKeyINWHESSIQOIMBL-CQSZACIVSA-O
MW243.29 g/mol
LogP0.70
Rot. Bonds1

About (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol

(1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol (PubChem CID 7047653) has the molecular formula C14H15N2O2+ and a molecular weight of 243.29 g/mol. Its IUPAC name is (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol.

Molecular Properties

Compound Name(1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
PubChem CID7047653
Molecular FormulaC14H15N2O2+
Molecular Weight243.29 g/mol
Exact Mass243.11
IUPAC Name(1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILESOc1cc2c(cc1O)[C@@H](c1cccnc1)[NH2+]CC2
InChIInChI=1S/C14H14N2O2/c17-12-6-9-3-5-16-14(11(9)7-13(12)18)10-2-1-4-15-8-10/h1-2,4,6-8,14,16-18H,3,5H2/p+1/t14-/m1/s1
InChIKeyINWHESSIQOIMBL-CQSZACIVSA-O
XLogP0.70
TPSA69.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol?
The IUPAC name of (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol (CID 7047653) is (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol.
What is the SMILES notation for (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol?
The canonical SMILES for (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol is Oc1cc2c(cc1O)[C@@H](c1cccnc1)[NH2+]CC2.
What is the InChIKey of (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol?
The InChIKey is INWHESSIQOIMBL-CQSZACIVSA-O. The full InChI is InChI=1S/C14H14N2O2/c17-12-6-9-3-5-16-14(11(9)7-13(12)18)10-2-1-4-15-8-10/h1-2,4,6-8,14,16-18H,3,5H2/p+1/t14-/m1/s1.
What are the key properties of (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol?
(1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol has a molecular weight of 243.29 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol is sourced from PubChem (CID 7047653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).