(3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol

C14H25NO2 — CID 91698502

IUPAC(3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCC(/C=C1\CN2CCCCC2C(C)(O)C1)CO
InChIInChI=1S/C14H25NO2/c1-11(10-16)7-12-8-14(2,17)13-5-3-4-6-15(13)9-12/h7,11,13,16-17H,3-6,8-10H2,1-2H3/b12-7-
InChIKeyQIKXVBHXMLTHER-GHXNOFRVSA-N
MW239.36 g/mol
LogP1.55
Rot. Bonds2

About (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol

(3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (PubChem CID 91698502) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.

Molecular Properties

Compound Name(3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
PubChem CID91698502
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol
SMILESCC(/C=C1\CN2CCCCC2C(C)(O)C1)CO
InChIInChI=1S/C14H25NO2/c1-11(10-16)7-12-8-14(2,17)13-5-3-4-6-15(13)9-12/h7,11,13,16-17H,3-6,8-10H2,1-2H3/b12-7-
InChIKeyQIKXVBHXMLTHER-GHXNOFRVSA-N
XLogP1.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.55
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-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The IUPAC name of (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol (CID 91698502) is (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol.
What is the SMILES notation for (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The canonical SMILES for (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is CC(/C=C1\CN2CCCCC2C(C)(O)C1)CO.
What is the InChIKey of (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
The InChIKey is QIKXVBHXMLTHER-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(10-16)7-12-8-14(2,17)13-5-3-4-6-15(13)9-12/h7,11,13,16-17H,3-6,8-10H2,1-2H3/b12-7-.
What are the key properties of (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol?
(3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol has a molecular weight of 239.36 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3-hydroxy-2-methylpropylidene)-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-1-ol is sourced from PubChem (CID 91698502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).