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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Related Compounds

2-(2-ethoxycarbonylquinolin-4-yl)oxyacetic acid
CID 68600255
2,3-dihydroxybutanedioic acid;1-[[6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 163876068
ethyl 4-fluoroquinoline-2-carboxylate
CID 125473134
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
ethyl 7-chloro-6-methoxy-4-[(4-methylpiperazin-1-yl)methyl]quinoline-2-carboxylate
CID 70243742
1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
CID 160518794
ethyl pyridine-2-carboxylate
CID 17307
acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride
CID 158762150
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylsulfanylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 53237104
ethyl quinoxaline-2-carboxylate
CID 582701
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide
CID 53237108
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245

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).