pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate

C18H21N3O2 — CID 75375987

IUPACpent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate
SMILESC#CCCCOC(=O)C1CCCN(c2nc(C)ccc2C#N)C1
InChIInChI=1S/C18H21N3O2/c1-3-4-5-11-23-18(22)16-7-6-10-21(13-16)17-15(12-19)9-8-14(2)20-17/h1,8-9,16H,4-7,10-11,13H2,2H3
InChIKeyNNOOHBQVSDVJIP-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.43
Rot. Bonds5

About pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate

pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate (PubChem CID 75375987) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namepent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate
PubChem CID75375987
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namepent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate
SMILESC#CCCCOC(=O)C1CCCN(c2nc(C)ccc2C#N)C1
InChIInChI=1S/C18H21N3O2/c1-3-4-5-11-23-18(22)16-7-6-10-21(13-16)17-15(12-19)9-8-14(2)20-17/h1,8-9,16H,4-7,10-11,13H2,2H3
InChIKeyNNOOHBQVSDVJIP-UHFFFAOYSA-N
XLogP2.43
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 63253194
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 113343675
ethyl 4-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]piperazine-1-carboxylate
CID 56882105
1-(3-cyano-6-methyl-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431329
(3R)-1-(3-cyano-6-methyl-2-pyridinyl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 97219868
N-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166602579
6-methyl-2-(4-methylsulfanylazepan-1-yl)pyridine-3-carbonitrile
CID 114237200
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
1-(3-cyano-6-methyl-2-pyridinyl)-N-cyclopropylazetidine-3-carboxamide
CID 171327976
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate?
The IUPAC name of pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate (CID 75375987) is pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate.
What is the SMILES notation for pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate?
The canonical SMILES for pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate is C#CCCCOC(=O)C1CCCN(c2nc(C)ccc2C#N)C1.
What is the InChIKey of pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate?
The InChIKey is NNOOHBQVSDVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-4-5-11-23-18(22)16-7-6-10-21(13-16)17-15(12-19)9-8-14(2)20-17/h1,8-9,16H,4-7,10-11,13H2,2H3.
What are the key properties of pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate?
pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 1-(3-cyano-6-methyl-2-pyridinyl)piperidine-3-carboxylate is sourced from PubChem (CID 75375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).