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

C20H35NO2 — CID 101351566

IUPAC(1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCCCC2[C@@](C)(O)C1)CC(C)O
InChIInChI=1S/C20H35NO2/c1-15(11-17(3)22)8-9-16(2)12-18-13-20(4,23)19-7-5-6-10-21(19)14-18/h8,12,16-17,19,22-23H,5-7,9-11,13-14H2,1-4H3/b15-8+,18-12-/t16-,17?,19?,20+/m1/s1
InChIKeyDZLRSKDNIFLJHZ-WXUPUWKWSA-N
MW321.51 g/mol
LogP3.67
Rot. Bonds5

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

(1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (PubChem CID 101351566) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
PubChem CID101351566
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCCCC2[C@@](C)(O)C1)CC(C)O
InChIInChI=1S/C20H35NO2/c1-15(11-17(3)22)8-9-16(2)12-18-13-20(4,23)19-7-5-6-10-21(19)14-18/h8,12,16-17,19,22-23H,5-7,9-11,13-14H2,1-4H3/b15-8+,18-12-/t16-,17?,19?,20+/m1/s1
InChIKeyDZLRSKDNIFLJHZ-WXUPUWKWSA-N
XLogP3.67
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.67
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 (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The IUPAC name of (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (CID 101351566) is (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The canonical SMILES for (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is C/C(=C\C[C@@H](C)/C=C1\CN2CCCCC2[C@@](C)(O)C1)CC(C)O.
What is the InChIKey of (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The InChIKey is DZLRSKDNIFLJHZ-WXUPUWKWSA-N. The full InChI is InChI=1S/C20H35NO2/c1-15(11-17(3)22)8-9-16(2)12-18-13-20(4,23)19-7-5-6-10-21(19)14-18/h8,12,16-17,19,22-23H,5-7,9-11,13-14H2,1-4H3/b15-8+,18-12-/t16-,17?,19?,20+/m1/s1.
What are the key properties of (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
(1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol has a molecular weight of 321.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(E,2R)-7-hydroxy-2,5-dimethyloct-4-enylidene]-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is sourced from PubChem (CID 101351566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).