3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile

C25H28N4O2 — CID 139518177

IUPAC3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
SMILESCC(O)(CC(=O)CCCCc1nc2ccc(C#N)nc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-25(31,18-8-3-2-4-9-18)16-21(30)12-5-6-13-23-28-22-15-14-19(17-26)27-24(22)29(23)20-10-7-11-20/h2-4,8-9,14-15,20,31H,5-7,10-13,16H2,1H3
InChIKeyOQMLMVPZCJOYIS-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.61
Rot. Bonds9

About 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile

3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile (PubChem CID 139518177) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
PubChem CID139518177
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
SMILESCC(O)(CC(=O)CCCCc1nc2ccc(C#N)nc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-25(31,18-8-3-2-4-9-18)16-21(30)12-5-6-13-23-28-22-15-14-19(17-26)27-24(22)29(23)20-10-7-11-20/h2-4,8-9,14-15,20,31H,5-7,10-13,16H2,1H3
InChIKeyOQMLMVPZCJOYIS-UHFFFAOYSA-N
XLogP4.61
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
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-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile?
The IUPAC name of 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile (CID 139518177) is 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile is CC(O)(CC(=O)CCCCc1nc2ccc(C#N)nc2n1C1CCC1)c1ccccc1.
What is the InChIKey of 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile?
The InChIKey is OQMLMVPZCJOYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(31,18-8-3-2-4-9-18)16-21(30)12-5-6-13-23-28-22-15-14-19(17-26)27-24(22)29(23)20-10-7-11-20/h2-4,8-9,14-15,20,31H,5-7,10-13,16H2,1H3.
What are the key properties of 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile?
3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile is sourced from PubChem (CID 139518177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).