ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate

C24H24N4O2 — CID 71014156

IUPACethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccc2n1
InChIInChI=1S/C24H24N4O2/c1-2-30-23(29)21-15-18(19-7-3-4-8-20(19)27-21)16-28-13-10-24(17-25,11-14-28)22-9-5-6-12-26-22/h3-9,12,15H,2,10-11,13-14,16H2,1H3
InChIKeyBESQBWKISUFZFK-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.86
Rot. Bonds5

About ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate

ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate (PubChem CID 71014156) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
PubChem CID71014156
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Nameethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccc2n1
InChIInChI=1S/C24H24N4O2/c1-2-30-23(29)21-15-18(19-7-3-4-8-20(19)27-21)16-28-13-10-24(17-25,11-14-28)22-9-5-6-12-26-22/h3-9,12,15H,2,10-11,13-14,16H2,1H3
InChIKeyBESQBWKISUFZFK-UHFFFAOYSA-N
XLogP3.86
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate (CID 71014156) is ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate is CCOC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate?
The InChIKey is BESQBWKISUFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-30-23(29)21-15-18(19-7-3-4-8-20(19)27-21)16-28-13-10-24(17-25,11-14-28)22-9-5-6-12-26-22/h3-9,12,15H,2,10-11,13-14,16H2,1H3.
What are the key properties of ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate?
ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate is sourced from PubChem (CID 71014156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).