[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate

C18H18N4O2 — CID 125499447

IUPAC[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate
SMILESN#Cc1cc(N)cnc1N1CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18N4O2/c19-11-14-10-15(20)12-21-17(14)22-8-6-16(7-9-22)24-18(23)13-4-2-1-3-5-13/h1-5,10,12,16H,6-9,20H2
InChIKeyWKVLCDLZHZBOPL-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.36
Rot. Bonds3

About [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate

[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate (PubChem CID 125499447) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate
PubChem CID125499447
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate
SMILESN#Cc1cc(N)cnc1N1CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18N4O2/c19-11-14-10-15(20)12-21-17(14)22-8-6-16(7-9-22)24-18(23)13-4-2-1-3-5-13/h1-5,10,12,16H,6-9,20H2
InChIKeyWKVLCDLZHZBOPL-UHFFFAOYSA-N
XLogP2.36
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
1-(3-cyano-5-phenyl-2-pyridinyl)piperidine-4-carboxamide
CID 21004405
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 112624233
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-aminopyridine-3-carbonitrile
CID 113335499
[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487762
5-amino-2-(3-morpholin-4-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 63168667
3-(4-benzoylpiperidin-1-yl)-6-cyclopropylpyridazine-4-carbonitrile
CID 167920312
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 171995904
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
methyl 5-cyano-2-(4-methoxypiperidin-1-yl)pyridine-3-carboxylate
CID 170906680
4-(5-amino-3-cyano-2-pyridinyl)morpholine-2-carbonitrile
CID 79674180

Frequently Asked Questions

What is the IUPAC name of [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate?
The IUPAC name of [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate (CID 125499447) is [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate?
The canonical SMILES for [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate is N#Cc1cc(N)cnc1N1CCC(OC(=O)c2ccccc2)CC1.
What is the InChIKey of [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate?
The InChIKey is WKVLCDLZHZBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-11-14-10-15(20)12-21-17(14)22-8-6-16(7-9-22)24-18(23)13-4-2-1-3-5-13/h1-5,10,12,16H,6-9,20H2.
What are the key properties of [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate?
[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate has a molecular weight of 322.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 125499447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).