(3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C23H32N2O — CID 87647852

IUPAC(3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC#CC(CC1CCCNC1)Oc1ccc([C@@H]2CC[C@H]3CCCCN32)cc1
InChIInChI=1S/C23H32N2O/c1-2-21(16-18-6-5-14-24-17-18)26-22-11-8-19(9-12-22)23-13-10-20-7-3-4-15-25(20)23/h1,8-9,11-12,18,20-21,23-24H,3-7,10,13-17H2/t18?,20-,21?,23+/m1/s1
InChIKeyUOEZIKJRDSEKBA-ANNOJEBVSA-N
MW352.52 g/mol
LogP4.15
Rot. Bonds5

About (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

(3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 87647852) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID87647852
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name(3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC#CC(CC1CCCNC1)Oc1ccc([C@@H]2CC[C@H]3CCCCN32)cc1
InChIInChI=1S/C23H32N2O/c1-2-21(16-18-6-5-14-24-17-18)26-22-11-8-19(9-12-22)23-13-10-20-7-3-4-15-25(20)23/h1,8-9,11-12,18,20-21,23-24H,3-7,10,13-17H2/t18?,20-,21?,23+/m1/s1
InChIKeyUOEZIKJRDSEKBA-ANNOJEBVSA-N
XLogP4.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11674747
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(3-piperidin-3-ylpropyl)aniline
CID 68988298
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036186
(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68994105
3-(2-phenylpyrrolidin-1-yl)azepane
CID 114218538
N-[3-[[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)phenoxy]methyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10299372
(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68994127
3-[4-(difluoromethoxy)phenyl]piperidine
CID 117326655
1-cyclobutyl-2-phenylpiperazine
CID 64931514
1-(cyclopentylmethyl)-2-phenylpiperazine
CID 64832948
N-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]-1-methyl-N-propylpiperidin-3-amine
CID 11559476

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 87647852) is (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is C#CC(CC1CCCNC1)Oc1ccc([C@@H]2CC[C@H]3CCCCN32)cc1.
What is the InChIKey of (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is UOEZIKJRDSEKBA-ANNOJEBVSA-N. The full InChI is InChI=1S/C23H32N2O/c1-2-21(16-18-6-5-14-24-17-18)26-22-11-8-19(9-12-22)23-13-10-20-7-3-4-15-25(20)23/h1,8-9,11-12,18,20-21,23-24H,3-7,10,13-17H2/t18?,20-,21?,23+/m1/s1.
What are the key properties of (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 352.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[4-(1-piperidin-3-ylbut-3-yn-2-yloxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 87647852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).