3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile

C21H29N3O — CID 5306368

IUPAC3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile
SMILESCCC(C#CCN1CCCCC1c1cccnc1)(CC)OCCC#N
InChIInChI=1S/C21H29N3O/c1-3-21(4-2,25-17-9-13-22)12-8-16-24-15-6-5-11-20(24)19-10-7-14-23-18-19/h7,10,14,18,20H,3-6,9,11,15-17H2,1-2H3
InChIKeyRIVTVWBERKXSNN-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.10
Rot. Bonds7

About 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile

3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile (PubChem CID 5306368) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile
PubChem CID5306368
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile
SMILESCCC(C#CCN1CCCCC1c1cccnc1)(CC)OCCC#N
InChIInChI=1S/C21H29N3O/c1-3-21(4-2,25-17-9-13-22)12-8-16-24-15-6-5-11-20(24)19-10-7-14-23-18-19/h7,10,14,18,20H,3-6,9,11,15-17H2,1-2H3
InChIKeyRIVTVWBERKXSNN-UHFFFAOYSA-N
XLogP4.10
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7069917
(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 11870940
(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
CID 11870936
1,1-diphenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 7069904
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
CID 4837486
5-[(2R)-2-pyridin-3-ylpiperidin-1-yl]pent-3-ynyl acetate
CID 7069565
(4R)-4,7-dimethyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7070083
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-7-en-2-yn-4-ol
CID 7327608
[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
CID 7327890
2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
CID 4966714

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile?
The IUPAC name of 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile (CID 5306368) is 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile.
What is the SMILES notation for 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile?
The canonical SMILES for 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile is CCC(C#CCN1CCCCC1c1cccnc1)(CC)OCCC#N.
What is the InChIKey of 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile?
The InChIKey is RIVTVWBERKXSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-21(4-2,25-17-9-13-22)12-8-16-24-15-6-5-11-20(24)19-10-7-14-23-18-19/h7,10,14,18,20H,3-6,9,11,15-17H2,1-2H3.
What are the key properties of 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile?
3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile has a molecular weight of 339.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-yl]oxypropanenitrile is sourced from PubChem (CID 5306368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).