ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate

C24H23N5O2 — CID 1489435

IUPACethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C24H23N5O2/c1-2-31-24(30)20-16-19(17-25)23(27-22(20)18-8-4-3-5-9-18)29-14-12-28(13-15-29)21-10-6-7-11-26-21/h3-11,16H,2,12-15H2,1H3
InChIKeyJZKXGDVUHZCZAG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.52
Rot. Bonds5

About ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate

ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate (PubChem CID 1489435) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate
PubChem CID1489435
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Nameethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C24H23N5O2/c1-2-31-24(30)20-16-19(17-25)23(27-22(20)18-8-4-3-5-9-18)29-14-12-28(13-15-29)21-10-6-7-11-26-21/h3-11,16H,2,12-15H2,1H3
InChIKeyJZKXGDVUHZCZAG-UHFFFAOYSA-N
XLogP3.52
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate (CID 1489435) is ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate?
The InChIKey is JZKXGDVUHZCZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-2-31-24(30)20-16-19(17-25)23(27-22(20)18-8-4-3-5-9-18)29-14-12-28(13-15-29)21-10-6-7-11-26-21/h3-11,16H,2,12-15H2,1H3.
What are the key properties of ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate?
ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 1489435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).