2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol

C22H28N2O — CID 4966714

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
SMILESCC(O)(C#CCN1CCCCC1c1cccnc1)C1CC2C=CC1C2
InChIInChI=1S/C22H28N2O/c1-22(25,20-15-17-8-9-18(20)14-17)10-5-13-24-12-3-2-7-21(24)19-6-4-11-23-16-19/h4,6,8-9,11,16-18,20-21,25H,2-3,7,12-15H2,1H3
InChIKeyVVGJPICXZGVUEA-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.58
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol

2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol (PubChem CID 4966714) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
PubChem CID4966714
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
SMILESCC(O)(C#CCN1CCCCC1c1cccnc1)C1CC2C=CC1C2
InChIInChI=1S/C22H28N2O/c1-22(25,20-15-17-8-9-18(20)14-17)10-5-13-24-12-3-2-7-21(24)19-6-4-11-23-16-19/h4,6,8-9,11,16-18,20-21,25H,2-3,7,12-15H2,1H3
InChIKeyVVGJPICXZGVUEA-UHFFFAOYSA-N
XLogP3.58
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol with MolForge

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Related Compounds

(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
CID 11870936
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-7-en-2-yn-4-ol
CID 7327608
(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
1,1-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
(4R)-4,7-dimethyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7070083
(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 25427498
(4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 51444902
(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11871006

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol (CID 4966714) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol is CC(O)(C#CCN1CCCCC1c1cccnc1)C1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol?
The InChIKey is VVGJPICXZGVUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-22(25,20-15-17-8-9-18(20)14-17)10-5-13-24-12-3-2-7-21(24)19-6-4-11-23-16-19/h4,6,8-9,11,16-18,20-21,25H,2-3,7,12-15H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol?
2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol has a molecular weight of 336.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol is sourced from PubChem (CID 4966714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).