(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate

C20H33NO2 — CID 78422598

IUPAC(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
SMILESCCCCC=CC=CC1CCCC2CCC(OC(C)=O)C(C)N12
InChIInChI=1S/C20H33NO2/c1-4-5-6-7-8-9-11-18-12-10-13-19-14-15-20(23-17(3)22)16(2)21(18)19/h7-9,11,16,18-20H,4-6,10,12-15H2,1-3H3
InChIKeyQFCXPIZNNLLXTL-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.63
Rot. Bonds6

About (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate

(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate (PubChem CID 78422598) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate.

Molecular Properties

Compound Name(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
PubChem CID78422598
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
SMILESCCCCC=CC=CC1CCCC2CCC(OC(C)=O)C(C)N12
InChIInChI=1S/C20H33NO2/c1-4-5-6-7-8-9-11-18-12-10-13-19-14-15-20(23-17(3)22)16(2)21(18)19/h7-9,11,16,18-20H,4-6,10,12-15H2,1-3H3
InChIKeyQFCXPIZNNLLXTL-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate with MolForge

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Related Compounds

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(4S,6S,7R,9aR)-Octahydro-6-methyl-4-[(1E,3S)-3-hydroxy-1-decenyl]-4H-quinolizin-7-yl Acetate
CID 10926628
[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 15460017
(4S,6S,7R,9aR)-Octahydro-6-methyl-4-[(1E,3S)-3-(triisopropylsiloxy)-1-decenyl]-4H-quinolizin-7-yl Acetate
CID 100996677
[(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxyundec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 134887240
[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 134979430
[(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 6442775
(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
CID 11109982
(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 10712789
(3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 10947214

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate?
The IUPAC name of (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate (CID 78422598) is (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate.
What is the SMILES notation for (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate?
The canonical SMILES for (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate is CCCCC=CC=CC1CCCC2CCC(OC(C)=O)C(C)N12.
What is the InChIKey of (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate?
The InChIKey is QFCXPIZNNLLXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-4-5-6-7-8-9-11-18-12-10-13-19-14-15-20(23-17(3)22)16(2)21(18)19/h7-9,11,16,18-20H,4-6,10,12-15H2,1-3H3.
What are the key properties of (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate?
(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate has a molecular weight of 319.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate is sourced from PubChem (CID 78422598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).