(4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one

C11H17NO2 — CID 102077042

IUPAC(4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one
SMILESO=C1C[C@@H](CCO)N2CCC=C[C@@H]2C1
InChIInChI=1S/C11H17NO2/c13-6-4-10-8-11(14)7-9-3-1-2-5-12(9)10/h1,3,9-10,13H,2,4-8H2/t9-,10-/m1/s1
InChIKeyUYIFYXIFMYSPNN-NXEZZACHSA-N
MW195.26 g/mol
LogP0.73
Rot. Bonds2

About (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one

(4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one (PubChem CID 102077042) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one.

Molecular Properties

Compound Name(4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one
PubChem CID102077042
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one
SMILESO=C1C[C@@H](CCO)N2CCC=C[C@@H]2C1
InChIInChI=1S/C11H17NO2/c13-6-4-10-8-11(14)7-9-3-1-2-5-12(9)10/h1,3,9-10,13H,2,4-8H2/t9-,10-/m1/s1
InChIKeyUYIFYXIFMYSPNN-NXEZZACHSA-N
XLogP0.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine
CID 170221751
2-(1-cyclohex-2-en-1-ylpyrrolidin-3-yl)ethanol
CID 115647939
2-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)ethanol
CID 135182515
(5S)-5-(2-hydroxyethyl)-1-methylpyrrolidin-2-one
CID 130735003
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
methyl 2-hydroxy-2-[(2R)-2-(2-hydroxyethyl)-4-oxoazetidin-1-yl]acetate
CID 54486261
2-ethyl-1-hydroxy-6-propylpiperidin-4-one
CID 154933974
3-cyclohex-2-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985089
1-cyclohex-2-en-1-yl-2,3-dihydroindole-6-carboxylic acid
CID 114620486
cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane
CID 143550187
2-cyclohex-2-en-1-yl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 139020274
4-(2-hydroxyethyl)-3-methyl-1,3-oxazinan-2-one
CID 117011328

Frequently Asked Questions

What is the IUPAC name of (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one?
The IUPAC name of (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one (CID 102077042) is (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one.
What is the SMILES notation for (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one?
The canonical SMILES for (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one is O=C1C[C@@H](CCO)N2CCC=C[C@@H]2C1.
What is the InChIKey of (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one?
The InChIKey is UYIFYXIFMYSPNN-NXEZZACHSA-N. The full InChI is InChI=1S/C11H17NO2/c13-6-4-10-8-11(14)7-9-3-1-2-5-12(9)10/h1,3,9-10,13H,2,4-8H2/t9-,10-/m1/s1.
What are the key properties of (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one?
(4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one has a molecular weight of 195.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aS)-4-(2-hydroxyethyl)-1,3,4,6,7,9a-hexahydroquinolizin-2-one is sourced from PubChem (CID 102077042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).