4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C16H27N — CID 5373327

IUPAC4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC=C/C=C/CCC1CCC(C)C2CCCCN12
InChIInChI=1S/C16H27N/c1-3-4-5-6-9-15-12-11-14(2)16-10-7-8-13-17(15)16/h3-5,14-16H,1,6-13H2,2H3/b5-4+
InChIKeyHJWHERJNPDEVKG-SNAWJCMRSA-N
MW233.40 g/mol
LogP4.16
Rot. Bonds4

About 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 5373327) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID5373327
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC=C/C=C/CCC1CCC(C)C2CCCCN12
InChIInChI=1S/C16H27N/c1-3-4-5-6-9-15-12-11-14(2)16-10-7-8-13-17(15)16/h3-5,14-16H,1,6-13H2,2H3/b5-4+
InChIKeyHJWHERJNPDEVKG-SNAWJCMRSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 5373327) is 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is C=C/C=C/CCC1CCC(C)C2CCCCN12.
What is the InChIKey of 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is HJWHERJNPDEVKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H27N/c1-3-4-5-6-9-15-12-11-14(2)16-10-7-8-13-17(15)16/h3-5,14-16H,1,6-13H2,2H3/b5-4+.
What are the key properties of 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 233.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-3,5-dienyl]-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 5373327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).