4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one

C21H19N3O2 — CID 53493991

IUPAC4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESO=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc(CO)c3)c21
InChIInChI=1S/C21H19N3O2/c25-13-14-5-4-8-16(11-14)23-19-12-18(15-6-2-1-3-7-15)24-17-9-10-22-21(26)20(17)19/h1-8,11-12,25H,9-10,13H2,(H,22,26)(H,23,24)
InChIKeyXMOMDSOSOPPNHY-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.27
Rot. Bonds4

About 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one

4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one (PubChem CID 53493991) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
PubChem CID53493991
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESO=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc(CO)c3)c21
InChIInChI=1S/C21H19N3O2/c25-13-14-5-4-8-16(11-14)23-19-12-18(15-6-2-1-3-7-15)24-17-9-10-22-21(26)20(17)19/h1-8,11-12,25H,9-10,13H2,(H,22,26)(H,23,24)
InChIKeyXMOMDSOSOPPNHY-UHFFFAOYSA-N
XLogP3.27
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The IUPAC name of 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one (CID 53493991) is 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one is O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc(CO)c3)c21.
What is the InChIKey of 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The InChIKey is XMOMDSOSOPPNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-13-14-5-4-8-16(11-14)23-19-12-18(15-6-2-1-3-7-15)24-17-9-10-22-21(26)20(17)19/h1-8,11-12,25H,9-10,13H2,(H,22,26)(H,23,24).
What are the key properties of 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one?
4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one has a molecular weight of 345.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)anilino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 53493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).