6-hexyl-3,7,9-trimethyl-3,4-dihydroquinolizin-5-ium

ID: ALA4636743

PubChem CID: 156011556

Max Phase: Preclinical

Molecular Formula: C18H28N+

Molecular Weight: 258.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCc1c(C)cc(C)c2[n+]1CC(C)C=C2

Standard InChI:  InChI=1S/C18H28N/c1-5-6-7-8-9-17-15(3)12-16(4)18-11-10-14(2)13-19(17)18/h10-12,14H,5-9,13H2,1-4H3/q+1

Standard InChI Key:  KOKHGAUGAQCBEK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   31.9819  -28.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9806  -28.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4091  -28.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6937  -27.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4120  -28.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6920  -29.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6874  -30.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4012  -30.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1212  -30.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1274  -29.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2661  -29.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6913  -26.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1220  -27.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1189  -26.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8318  -26.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5478  -26.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2608  -26.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8329  -30.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9767  -26.8078    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  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 17 19  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4636743

   ---

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: 258.43

Molecular Weight (Monoisotopic): 258.2216

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: 0.79

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