1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol

C17H25NO2 — CID 163089559

IUPAC1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol
SMILESC#CCCC1CCC(CC(O)C(O)C#C)N2CCCC12
InChIInChI=1S/C17H25NO2/c1-3-5-7-13-9-10-14(12-17(20)16(19)4-2)18-11-6-8-15(13)18/h1-2,13-17,19-20H,5-12H2
InChIKeyLGKRXMUNNVSPLB-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.39
Rot. Bonds5

About 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol

1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol (PubChem CID 163089559) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol.

Molecular Properties

Compound Name1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol
PubChem CID163089559
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol
SMILESC#CCCC1CCC(CC(O)C(O)C#C)N2CCCC12
InChIInChI=1S/C17H25NO2/c1-3-5-7-13-9-10-14(12-17(20)16(19)4-2)18-11-6-8-15(13)18/h1-2,13-17,19-20H,5-12H2
InChIKeyLGKRXMUNNVSPLB-UHFFFAOYSA-N
XLogP1.39
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol with MolForge

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Related Compounds

8-but-3-ynyl-5-[(Z)-pent-2-en-4-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 91726856
8-ethyl-5-pent-4-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 72998723
(5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)methanol
CID 14265397
1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol
CID 114338744
8-ethyl-5-prop-2-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 86094387
2-[2-(2-hydroxypropyl)piperidin-1-yl]cyclopentan-1-ol
CID 114338292
2-but-3-ynylcyclobutane-1-carboxylic acid
CID 81009237
[1-[2-(aminomethyl)cyclohexyl]pyrrolidin-2-yl]methanol
CID 61407519
1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ol
CID 78409508
(2-but-3-ynylcycloheptyl)methanamine
CID 81010939
4-[2-(2-hydroxypropyl)piperidin-1-yl]-1,1-dioxothiolan-3-ol
CID 114337919
1-cyclobutylhex-5-yn-2-ol
CID 103170011

Frequently Asked Questions

What is the IUPAC name of 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol?
The IUPAC name of 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol (CID 163089559) is 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol.
What is the SMILES notation for 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol?
The canonical SMILES for 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol is C#CCCC1CCC(CC(O)C(O)C#C)N2CCCC12.
What is the InChIKey of 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol?
The InChIKey is LGKRXMUNNVSPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-7-13-9-10-14(12-17(20)16(19)4-2)18-11-6-8-15(13)18/h1-2,13-17,19-20H,5-12H2.
What are the key properties of 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol?
1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol has a molecular weight of 275.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-but-3-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)pent-4-yne-2,3-diol is sourced from PubChem (CID 163089559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).