6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile

C26H24N4O — CID 164556451

IUPAC6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1
InChIInChI=1S/C26H24N4O/c1-17(18-7-5-4-6-8-18)30-25-21(13-27)15-29-24-10-9-19(12-23(24)25)20-11-22(16-28-14-20)26(2,3)31/h4-12,14-17,31H,1-3H3,(H,29,30)
InChIKeyFXUSGXGFNSKKOL-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.57
Rot. Bonds5

About 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile

6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile (PubChem CID 164556451) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile
PubChem CID164556451
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1
InChIInChI=1S/C26H24N4O/c1-17(18-7-5-4-6-8-18)30-25-21(13-27)15-29-24-10-9-19(12-23(24)25)20-11-22(16-28-14-20)26(2,3)31/h4-12,14-17,31H,1-3H3,(H,29,30)
InChIKeyFXUSGXGFNSKKOL-UHFFFAOYSA-N
XLogP5.57
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile (CID 164556451) is 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile is CC(Nc1c(C#N)cnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1.
What is the InChIKey of 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The InChIKey is FXUSGXGFNSKKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-17(18-7-5-4-6-8-18)30-25-21(13-27)15-29-24-10-9-19(12-23(24)25)20-11-22(16-28-14-20)26(2,3)31/h4-12,14-17,31H,1-3H3,(H,29,30).
What are the key properties of 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile?
6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 164556451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).