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

C20H33NO2 — CID 100992865

IUPAC[(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
SMILESCCCC/C=C/C=C/[C@@H]1CCCC2CC[C@@H](OC(C)=O)[C@H](C)N21
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/b8-7+,11-9+/t16-,18+,19?,20+/m0/s1
InChIKeyQFCXPIZNNLLXTL-XSJZHHNWSA-N
MW319.49 g/mol
LogP4.63
Rot. Bonds6

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

[(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (PubChem CID 100992865) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
PubChem CID100992865
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name[(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
SMILESCCCC/C=C/C=C/[C@@H]1CCCC2CC[C@@H](OC(C)=O)[C@H](C)N21
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/b8-7+,11-9+/t16-,18+,19?,20+/m0/s1
InChIKeyQFCXPIZNNLLXTL-XSJZHHNWSA-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 [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate with MolForge

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?
The IUPAC name of [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (CID 100992865) is [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?
The canonical SMILES for [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is CCCC/C=C/C=C/[C@@H]1CCCC2CC[C@@H](OC(C)=O)[C@H](C)N21.
What is the InChIKey of [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?
The InChIKey is QFCXPIZNNLLXTL-XSJZHHNWSA-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/b8-7+,11-9+/t16-,18+,19?,20+/m0/s1.
What are the key properties of [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?
[(3R,4S,6S)-4-methyl-6-[(1E,3E)-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 [(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is sourced from PubChem (CID 100992865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).