[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate

C24H28N2O2 — CID 7327890

IUPAC[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
SMILESCC(=O)O[C@](C)(C#CCN1CCCC[C@H]1c1cccnc1)Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-20(27)28-24(2,18-21-10-4-3-5-11-21)14-9-17-26-16-7-6-13-23(26)22-12-8-15-25-19-22/h3-5,8,10-12,15,19,23H,6-7,13,16-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyHJMJDULWIZHBIX-BJKOFHAPSA-N
MW376.50 g/mol
LogP4.18
Rot. Bonds5

About [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate

[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate (PubChem CID 7327890) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
PubChem CID7327890
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate
SMILESCC(=O)O[C@](C)(C#CCN1CCCC[C@H]1c1cccnc1)Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-20(27)28-24(2,18-21-10-4-3-5-11-21)14-9-17-26-16-7-6-13-23(26)22-12-8-15-25-19-22/h3-5,8,10-12,15,19,23H,6-7,13,16-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyHJMJDULWIZHBIX-BJKOFHAPSA-N
XLogP4.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(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-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
[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate
CID 714465
(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)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11871006
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-7-en-2-yn-4-ol
CID 7327608

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate?
The IUPAC name of [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate (CID 7327890) is [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate.
What is the SMILES notation for [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate?
The canonical SMILES for [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate is CC(=O)O[C@](C)(C#CCN1CCCC[C@H]1c1cccnc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate?
The InChIKey is HJMJDULWIZHBIX-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-20(27)28-24(2,18-21-10-4-3-5-11-21)14-9-17-26-16-7-6-13-23(26)22-12-8-15-25-19-22/h3-5,8,10-12,15,19,23H,6-7,13,16-18H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate?
[(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate has a molecular weight of 376.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-1-phenyl-5-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pent-3-yn-2-yl] acetate is sourced from PubChem (CID 7327890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).