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

C15H16N2O3 — CID 12773909

IUPAC1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(COc1ccncc1)NCC2
InChIInChI=1S/C15H16N2O3/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
InChIKeyQVNJCVZTPJQPKJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.76
Rot. Bonds3

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

1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 12773909) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID12773909
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(COc1ccncc1)NCC2
InChIInChI=1S/C15H16N2O3/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
InChIKeyQVNJCVZTPJQPKJ-UHFFFAOYSA-N
XLogP1.76
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.76
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?
The IUPAC name of 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 12773909) is 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(COc1ccncc1)NCC2.
What is the InChIKey of 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is QVNJCVZTPJQPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/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.
What are the key properties of 1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(pyridin-4-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 272.30 g/mol, XLogP of 1.76, 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 is sourced from PubChem (CID 12773909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).