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

C22H39NO3 — CID 10926628

IUPAC[(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
SMILESCCCCCCC[C@H](O)/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21
InChIInChI=1S/C22H39NO3/c1-4-5-6-7-8-12-21(25)15-13-19-10-9-11-20-14-16-22(26-18(3)24)17(2)23(19)20/h13,15,17,19-22,25H,4-12,14,16H2,1-3H3/b15-13+/t17-,19-,20-,21-,22+/m0/s1
InChIKeyORNLZBLHCMORCF-WNBBTFJESA-N
MW365.56 g/mol
LogP4.60
Rot. Bonds9

About [(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxydec-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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (PubChem CID 10926628) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is [(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxydec-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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
PubChem CID10926628
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name[(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
SMILESCCCCCCC[C@H](O)/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21
InChIInChI=1S/C22H39NO3/c1-4-5-6-7-8-12-21(25)15-13-19-10-9-11-20-14-16-22(26-18(3)24)17(2)23(19)20/h13,15,17,19-22,25H,4-12,14,16H2,1-3H3/b15-13+/t17-,19-,20-,21-,22+/m0/s1
InChIKeyORNLZBLHCMORCF-WNBBTFJESA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.60
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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(-)-Pictamine
CID 6918623
Clavepictine A
CID 10383079
[(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
(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-hydroxydec-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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (CID 10926628) is [(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxydec-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-hydroxydec-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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is CCCCCCC[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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?
The InChIKey is ORNLZBLHCMORCF-WNBBTFJESA-N. The full InChI is InChI=1S/C22H39NO3/c1-4-5-6-7-8-12-21(25)15-13-19-10-9-11-20-14-16-22(26-18(3)24)17(2)23(19)20/h13,15,17,19-22,25H,4-12,14,16H2,1-3H3/b15-13+/t17-,19-,20-,21-,22+/m0/s1.
What are the key properties of [(3R,4S,6S,9aS)-6-[(E,3S)-3-hydroxydec-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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate has a molecular weight of 365.56 g/mol, XLogP of 4.60, 9 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-hydroxydec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is sourced from PubChem (CID 10926628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).