2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

C16H14N2O3 — CID 19748921

IUPAC2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESO=C1c2cccnc2CC2c3cc(O)c(O)cc3CCN12
InChIInChI=1S/C16H14N2O3/c19-14-6-9-3-5-18-13(11(9)7-15(14)20)8-12-10(16(18)21)2-1-4-17-12/h1-2,4,6-7,13,19-20H,3,5,8H2
InChIKeyDMKCXGTYFSWZKV-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.79
Rot. Bonds

About 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 19748921) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID19748921
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESO=C1c2cccnc2CC2c3cc(O)c(O)cc3CCN12
InChIInChI=1S/C16H14N2O3/c19-14-6-9-3-5-18-13(11(9)7-15(14)20)8-12-10(16(18)21)2-1-4-17-12/h1-2,4,6-7,13,19-20H,3,5,8H2
InChIKeyDMKCXGTYFSWZKV-UHFFFAOYSA-N
XLogP1.79
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
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 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 19748921) is 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is O=C1c2cccnc2CC2c3cc(O)c(O)cc3CCN12.
What is the InChIKey of 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is DMKCXGTYFSWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-14-6-9-3-5-18-13(11(9)7-15(14)20)8-12-10(16(18)21)2-1-4-17-12/h1-2,4,6-7,13,19-20H,3,5,8H2.
What are the key properties of 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 282.30 g/mol, XLogP of 1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 19748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).