[(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

C23H41NO3 — CID 134887240

IUPAC[(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
SMILESCCCCCCCC[C@H](O)/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21
InChIInChI=1S/C23H41NO3/c1-4-5-6-7-8-9-13-22(26)16-14-20-11-10-12-21-15-17-23(27-19(3)25)18(2)24(20)21/h14,16,18,20-23,26H,4-13,15,17H2,1-3H3/b16-14+/t18-,20-,21-,22-,23+/m0/s1
InChIKeyFIFLVZOIXOCTJD-JFLYUWHHSA-N
MW379.59 g/mol
LogP4.99
Rot. Bonds10

About [(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

[(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 (PubChem CID 134887240) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134887240
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name[(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
SMILESCCCCCCCC[C@H](O)/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21
InChIInChI=1S/C23H41NO3/c1-4-5-6-7-8-9-13-22(26)16-14-20-11-10-12-21-15-17-23(27-19(3)25)18(2)24(20)21/h14,16,18,20-23,26H,4-13,15,17H2,1-3H3/b16-14+/t18-,20-,21-,22-,23+/m0/s1
InChIKeyFIFLVZOIXOCTJD-JFLYUWHHSA-N
XLogP4.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(-)-Pictamine
CID 6918623
Clavepictine A
CID 10383079
(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)-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
(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
CID 78422598
(3R,4S,6R,9aR)-6-[(E)-dec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 11781787
[(4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 21774336
(6-deca-1,3-dienyl-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
CID 73836240
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCC[C@H](O)/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21.
What is the InChIKey of [(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?
The InChIKey is FIFLVZOIXOCTJD-JFLYUWHHSA-N. The full InChI is InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-13-22(26)16-14-20-11-10-12-21-15-17-23(27-19(3)25)18(2)24(20)21/h14,16,18,20-23,26H,4-13,15,17H2,1-3H3/b16-14+/t18-,20-,21-,22-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 379.59 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134887240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).