(3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol

C21H37NO2 — CID 91727360

IUPAC(3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCCCC(O)/C(C)=C/CC(C)/C=C1\CN2CCCCC2C(C)(O)C1
InChIInChI=1S/C21H37NO2/c1-5-8-19(23)17(3)11-10-16(2)13-18-14-21(4,24)20-9-6-7-12-22(20)15-18/h11,13,16,19-20,23-24H,5-10,12,14-15H2,1-4H3/b17-11+,18-13-
InChIKeyJGBBWGDENDYKDS-JAFZKPNWSA-N
MW335.53 g/mol
LogP4.06
Rot. Bonds6

About (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol

(3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (PubChem CID 91727360) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.

Molecular Properties

Compound Name(3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
PubChem CID91727360
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCCCC(O)/C(C)=C/CC(C)/C=C1\CN2CCCCC2C(C)(O)C1
InChIInChI=1S/C21H37NO2/c1-5-8-19(23)17(3)11-10-16(2)13-18-14-21(4,24)20-9-6-7-12-22(20)15-18/h11,13,16,19-20,23-24H,5-10,12,14-15H2,1-4H3/b17-11+,18-13-
InChIKeyJGBBWGDENDYKDS-JAFZKPNWSA-N
XLogP4.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The IUPAC name of (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (CID 91727360) is (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.
What is the SMILES notation for (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The canonical SMILES for (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is CCCC(O)/C(C)=C/CC(C)/C=C1\CN2CCCCC2C(C)(O)C1.
What is the InChIKey of (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The InChIKey is JGBBWGDENDYKDS-JAFZKPNWSA-N. The full InChI is InChI=1S/C21H37NO2/c1-5-8-19(23)17(3)11-10-16(2)13-18-14-21(4,24)20-9-6-7-12-22(20)15-18/h11,13,16,19-20,23-24H,5-10,12,14-15H2,1-4H3/b17-11+,18-13-.
What are the key properties of (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
(3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol has a molecular weight of 335.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-6-hydroxy-2,5-dimethylnon-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is sourced from PubChem (CID 91727360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).