2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile

C27H24N4O2 — CID 22319165

IUPAC2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
SMILESCC(Oc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1)N(C)C
InChIInChI=1S/C27H24N4O2/c1-19(30(2)3)33-23-11-8-10-22(16-23)31-18-21(26-13-6-7-14-29-26)15-25(27(31)32)24-12-5-4-9-20(24)17-28/h4-16,18-19H,1-3H3
InChIKeyCMYXPCQJPUDWTI-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.72
Rot. Bonds6

About 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile

2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile (PubChem CID 22319165) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
PubChem CID22319165
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
SMILESCC(Oc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1)N(C)C
InChIInChI=1S/C27H24N4O2/c1-19(30(2)3)33-23-11-8-10-22(16-23)31-18-21(26-13-6-7-14-29-26)15-25(27(31)32)24-12-5-4-9-20(24)17-28/h4-16,18-19H,1-3H3
InChIKeyCMYXPCQJPUDWTI-UHFFFAOYSA-N
XLogP4.72
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile (CID 22319165) is 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile is CC(Oc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1)N(C)C.
What is the InChIKey of 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
The InChIKey is CMYXPCQJPUDWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-19(30(2)3)33-23-11-8-10-22(16-23)31-18-21(26-13-6-7-14-29-26)15-25(27(31)32)24-12-5-4-9-20(24)17-28/h4-16,18-19H,1-3H3.
What are the key properties of 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[1-(dimethylamino)ethoxy]phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 22319165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).