3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione

C21H16N2O4 — CID 127048231

IUPAC3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(NCc1ccco1)c1ccccn1
InChIInChI=1S/C21H16N2O4/c24-19-14-7-1-2-8-15(14)20(25)21(26)17(19)18(16-9-3-4-10-22-16)23-12-13-6-5-11-27-13/h1-11,18,23-24H,12H2
InChIKeyXFCZEKHYRLDYLT-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.24
Rot. Bonds5

About 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione

3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 127048231) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID127048231
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(NCc1ccco1)c1ccccn1
InChIInChI=1S/C21H16N2O4/c24-19-14-7-1-2-8-15(14)20(25)21(26)17(19)18(16-9-3-4-10-22-16)23-12-13-6-5-11-27-13/h1-11,18,23-24H,12H2
InChIKeyXFCZEKHYRLDYLT-UHFFFAOYSA-N
XLogP3.24
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione (CID 127048231) is 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(NCc1ccco1)c1ccccn1.
What is the InChIKey of 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is XFCZEKHYRLDYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-19-14-7-1-2-8-15(14)20(25)21(26)17(19)18(16-9-3-4-10-22-16)23-12-13-6-5-11-27-13/h1-11,18,23-24H,12H2.
What are the key properties of 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione?
3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 360.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(furan-2-ylmethylamino)-pyridin-2-ylmethyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 127048231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).