[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate

C21H28N2O2 — CID 714465

IUPAC[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCC1
InChIInChI=1S/C21H28N2O2/c1-18(24)25-21(11-4-2-5-12-21)13-8-16-23-15-6-3-10-20(23)19-9-7-14-22-17-19/h7,9,14,17,20H,2-6,10-12,15-16H2,1H3/t20-/m1/s1
InChIKeyWCUBXUJRFAEODR-HXUWFJFHSA-N
MW340.47 g/mol
LogP3.88
Rot. Bonds3

About [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate

[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate (PubChem CID 714465) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate
PubChem CID714465
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCC1
InChIInChI=1S/C21H28N2O2/c1-18(24)25-21(11-4-2-5-12-21)13-8-16-23-15-6-3-10-20(23)19-9-7-14-22-17-19/h7,9,14,17,20H,2-6,10-12,15-16H2,1H3/t20-/m1/s1
InChIKeyWCUBXUJRFAEODR-HXUWFJFHSA-N
XLogP3.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-pyridin-3-ylpiperidin-1-yl]pent-3-ynyl acetate
CID 7069565
[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
CID 7327890
(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
(1S)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 11871008
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
CID 4837486
(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-2-yn-4-ol
CID 7069917
(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 11870940
(4R)-4,7-dimethyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7070083
(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11871006
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate?
The IUPAC name of [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate (CID 714465) is [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate.
What is the SMILES notation for [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate?
The canonical SMILES for [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate is CC(=O)OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCC1.
What is the InChIKey of [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate?
The InChIKey is WCUBXUJRFAEODR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-18(24)25-21(11-4-2-5-12-21)13-8-16-23-15-6-3-10-20(23)19-9-7-14-22-17-19/h7,9,14,17,20H,2-6,10-12,15-16H2,1H3/t20-/m1/s1.
What are the key properties of [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate?
[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate has a molecular weight of 340.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate is sourced from PubChem (CID 714465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).