1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

C15H17ClN2O3 — CID 12773910

IUPAC1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C(COc1ccncc1)NCC2
InChIInChI=1S/C15H16N2O3.ClH/c18-14-7-10-1-6-17-13(12(10)8-15(14)19)9-20-11-2-4-16-5-3-11;/h2-5,7-8,13,17-19H,1,6,9H2;1H
InChIKeyGSKGKNAQGODOBJ-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.18
Rot. Bonds3

About 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (PubChem CID 12773910) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.

Molecular Properties

Compound Name1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
PubChem CID12773910
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C(COc1ccncc1)NCC2
InChIInChI=1S/C15H16N2O3.ClH/c18-14-7-10-1-6-17-13(12(10)8-15(14)19)9-20-11-2-4-16-5-3-11;/h2-5,7-8,13,17-19H,1,6,9H2;1H
InChIKeyGSKGKNAQGODOBJ-UHFFFAOYSA-N
XLogP2.18
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The IUPAC name of 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (CID 12773910) is 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.
What is the SMILES notation for 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The canonical SMILES for 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is Cl.Oc1cc2c(cc1O)C(COc1ccncc1)NCC2.
What is the InChIKey of 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The InChIKey is GSKGKNAQGODOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3.ClH/c18-14-7-10-1-6-17-13(12(10)8-15(14)19)9-20-11-2-4-16-5-3-11;/h2-5,7-8,13,17-19H,1,6,9H2;1H.
What are the key properties of 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride has a molecular weight of 308.76 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is sourced from PubChem (CID 12773910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).