6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile

C25H18N6O2 — CID 164556495

IUPAC6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cncc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1
InChIInChI=1S/C25H18N6O2/c1-15(16-5-3-2-4-6-16)29-23-20(11-26)14-28-22-8-7-17(10-21(22)23)18-9-19(13-27-12-18)24-30-31-25(32)33-24/h2-10,12-15H,1H3,(H,28,29)(H,31,32)
InChIKeyLHTOPXIXDAUXST-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.68
Rot. Bonds5

About 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile

6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile (PubChem CID 164556495) has the molecular formula C25H18N6O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile
PubChem CID164556495
Molecular FormulaC25H18N6O2
Molecular Weight434.46 g/mol
Exact Mass434.15
IUPAC Name6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cncc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1
InChIInChI=1S/C25H18N6O2/c1-15(16-5-3-2-4-6-16)29-23-20(11-26)14-28-22-8-7-17(10-21(22)23)18-9-19(13-27-12-18)24-30-31-25(32)33-24/h2-10,12-15H,1H3,(H,28,29)(H,31,32)
InChIKeyLHTOPXIXDAUXST-UHFFFAOYSA-N
XLogP4.68
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile (CID 164556495) is 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile is CC(Nc1c(C#N)cnc2ccc(-c3cncc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1.
What is the InChIKey of 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The InChIKey is LHTOPXIXDAUXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2/c1-15(16-5-3-2-4-6-16)29-23-20(11-26)14-28-22-8-7-17(10-21(22)23)18-9-19(13-27-12-18)24-30-31-25(32)33-24/h2-10,12-15H,1H3,(H,28,29)(H,31,32).
What are the key properties of 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile has a molecular weight of 434.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 164556495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).