(4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one

C11H18NO+ — CID 177465307

IUPAC(4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one
SMILESC=CC[N@+]12CCCC[C@H]1CC(=O)C2
InChIInChI=1S/C11H18NO/c1-2-6-12-7-4-3-5-10(12)8-11(13)9-12/h2,10H,1,3-9H2/q+1/t10-,12+/m0/s1
InChIKeyLIOSQBYLDZATAB-CMPLNLGQSA-N
MW180.27 g/mol
LogP1.51
Rot. Bonds2

About (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one

(4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one (PubChem CID 177465307) has the molecular formula C11H18NO+ and a molecular weight of 180.27 g/mol. Its IUPAC name is (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one.

Molecular Properties

Compound Name(4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one
PubChem CID177465307
Molecular FormulaC11H18NO+
Molecular Weight180.27 g/mol
Exact Mass180.14
IUPAC Name(4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one
SMILESC=CC[N@+]12CCCC[C@H]1CC(=O)C2
InChIInChI=1S/C11H18NO/c1-2-6-12-7-4-3-5-10(12)8-11(13)9-12/h2,10H,1,3-9H2/q+1/t10-,12+/m0/s1
InChIKeyLIOSQBYLDZATAB-CMPLNLGQSA-N
XLogP1.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one?
The IUPAC name of (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one (CID 177465307) is (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one.
What is the SMILES notation for (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one?
The canonical SMILES for (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one is C=CC[N@+]12CCCC[C@H]1CC(=O)C2.
What is the InChIKey of (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one?
The InChIKey is LIOSQBYLDZATAB-CMPLNLGQSA-N. The full InChI is InChI=1S/C11H18NO/c1-2-6-12-7-4-3-5-10(12)8-11(13)9-12/h2,10H,1,3-9H2/q+1/t10-,12+/m0/s1.
What are the key properties of (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one?
(4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one has a molecular weight of 180.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aS)-4-prop-2-enyl-3,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium-2-one is sourced from PubChem (CID 177465307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).