1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C17H15N3O2 — CID 3986900

IUPAC1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1cnc3ccccc3n1)NCC2
InChIInChI=1S/C17H15N3O2/c21-15-7-10-5-6-18-17(11(10)8-16(15)22)14-9-19-12-3-1-2-4-13(12)20-14/h1-4,7-9,17-18,21-22H,5-6H2
InChIKeyPKBVOFMIYUOLMU-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.28
Rot. Bonds1

About 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 3986900) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID3986900
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1cnc3ccccc3n1)NCC2
InChIInChI=1S/C17H15N3O2/c21-15-7-10-5-6-18-17(11(10)8-16(15)22)14-9-19-12-3-1-2-4-13(12)20-14/h1-4,7-9,17-18,21-22H,5-6H2
InChIKeyPKBVOFMIYUOLMU-UHFFFAOYSA-N
XLogP2.28
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.28
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-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 3986900) is 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(c1cnc3ccccc3n1)NCC2.
What is the InChIKey of 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is PKBVOFMIYUOLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-15-7-10-5-6-18-17(11(10)8-16(15)22)14-9-19-12-3-1-2-4-13(12)20-14/h1-4,7-9,17-18,21-22H,5-6H2.
What are the key properties of 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 293.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 3986900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).