3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one

C26H24N6O — CID 11719060

IUPAC3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
SMILESO=c1[nH]ccc2nc(-c3ccc(CNCCCn4ccnn4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C26H24N6O/c33-26-23-17-22(20-5-2-1-3-6-20)25(30-24(23)11-13-28-26)21-9-7-19(8-10-21)18-27-12-4-15-32-16-14-29-31-32/h1-3,5-11,13-14,16-17,27H,4,12,15,18H2,(H,28,33)
InChIKeyADXYPVNUVWOAFP-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.03
Rot. Bonds8

About 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one

3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one (PubChem CID 11719060) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
PubChem CID11719060
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
SMILESO=c1[nH]ccc2nc(-c3ccc(CNCCCn4ccnn4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C26H24N6O/c33-26-23-17-22(20-5-2-1-3-6-20)25(30-24(23)11-13-28-26)21-9-7-19(8-10-21)18-27-12-4-15-32-16-14-29-31-32/h1-3,5-11,13-14,16-17,27H,4,12,15,18H2,(H,28,33)
InChIKeyADXYPVNUVWOAFP-UHFFFAOYSA-N
XLogP4.03
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
The IUPAC name of 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one (CID 11719060) is 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CNCCCn4ccnn4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
The InChIKey is ADXYPVNUVWOAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c33-26-23-17-22(20-5-2-1-3-6-20)25(30-24(23)11-13-28-26)21-9-7-19(8-10-21)18-27-12-4-15-32-16-14-29-31-32/h1-3,5-11,13-14,16-17,27H,4,12,15,18H2,(H,28,33).
What are the key properties of 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one has a molecular weight of 436.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11719060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).