ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate

C20H21N3O2 — CID 1489420

IUPACethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1
InChIInChI=1S/C20H21N3O2/c1-2-25-20(24)17-13-16(14-21)19(23-11-7-4-8-12-23)22-18(17)15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3
InChIKeyLERFXNHGOBLKHJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.79
Rot. Bonds4

About ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate

ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate (PubChem CID 1489420) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate
PubChem CID1489420
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1
InChIInChI=1S/C20H21N3O2/c1-2-25-20(24)17-13-16(14-21)19(23-11-7-4-8-12-23)22-18(17)15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3
InChIKeyLERFXNHGOBLKHJ-UHFFFAOYSA-N
XLogP3.79
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate (CID 1489420) is ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate?
The InChIKey is LERFXNHGOBLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-25-20(24)17-13-16(14-21)19(23-11-7-4-8-12-23)22-18(17)15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3.
What are the key properties of ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate?
ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-piperidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 1489420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).