(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

C13H20ClNO — CID 11253507

IUPAC(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESC[C@@H]1C(=O)C[C@@H](C/C=C\Cl)N2CCCC[C@@H]12
InChIInChI=1S/C13H20ClNO/c1-10-12-6-2-3-8-15(12)11(5-4-7-14)9-13(10)16/h4,7,10-12H,2-3,5-6,8-9H2,1H3/b7-4-/t10-,11+,12-/m0/s1
InChIKeyVGYXVIBVBMZRLJ-OVBAQPLKSA-N
MW241.76 g/mol
LogP2.96
Rot. Bonds2

About (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (PubChem CID 11253507) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.

Molecular Properties

Compound Name(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
PubChem CID11253507
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESC[C@@H]1C(=O)C[C@@H](C/C=C\Cl)N2CCCC[C@@H]12
InChIInChI=1S/C13H20ClNO/c1-10-12-6-2-3-8-15(12)11(5-4-7-14)9-13(10)16/h4,7,10-12H,2-3,5-6,8-9H2,1H3/b7-4-/t10-,11+,12-/m0/s1
InChIKeyVGYXVIBVBMZRLJ-OVBAQPLKSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-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

Related Compounds

(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 134965756
1,2,4,4a,5,6,6a,9,10,10a-Decahydrobenzo[f]quinolizin-3-one
CID 69784409
(1R,2R,5S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 71769716

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The IUPAC name of (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (CID 11253507) is (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.
What is the SMILES notation for (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The canonical SMILES for (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is C[C@@H]1C(=O)C[C@@H](C/C=C\Cl)N2CCCC[C@@H]12.
What is the InChIKey of (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The InChIKey is VGYXVIBVBMZRLJ-OVBAQPLKSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-12-6-2-3-8-15(12)11(5-4-7-14)9-13(10)16/h4,7,10-12H,2-3,5-6,8-9H2,1H3/b7-4-/t10-,11+,12-/m0/s1.
What are the key properties of (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one has a molecular weight of 241.76 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is sourced from PubChem (CID 11253507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).