3,7,9-trimethyl-6-[1-methylhex-1-enyl]-1,2,3,4-tetrahydroquinolizin-5-ium

ID: ALA4644203

PubChem CID: 156018675

Max Phase: Preclinical

Molecular Formula: C19H30N+

Molecular Weight: 272.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1CC(C)CC2

Standard InChI:  InChI=1S/C19H30N/c1-6-7-8-9-15(3)19-17(5)12-16(4)18-11-10-14(2)13-20(18)19/h9,12,14H,6-8,10-11,13H2,1-5H3/q+1/b15-9+

Standard InChI Key:  BOCAKWUMWSCVKA-OQLLNIDSSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   21.9981   -4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9970   -5.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4254   -4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7101   -4.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   -5.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083   -6.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7038   -7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4175   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1374   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1437   -6.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2825   -6.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7075   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1383   -4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8543   -4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1352   -3.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8481   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5641   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2770   -3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9930   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8493   -7.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
  4 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4644203

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.46

Molecular Weight (Monoisotopic): 272.2373

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 3.88

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 0.85

References

1. Nakagawa Y, Sawaki Y, Miyanishi W, Shimomura S, Shibata T, Ojika M..  (2020)  Relationship among structure, cytotoxicity, and Michael acceptor reactivity of quinocidin.,  28  (4): [PMID:31956051] [10.1016/j.bmc.2020.115308]

Source

Source(1):

• Scientific Literature