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

ID: ALA4637761

PubChem CID: 156011705

Max Phase: Preclinical

Molecular Formula: C18H28N+

Molecular Weight: 258.43

Molecule Type: Unknown

Names and Identifiers

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

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/h8-9,12,14H,5-7,10-11,13H2,1-4H3/q+1/b9-8+

Standard InChI Key:  IAIXCJAOKAUTQJ-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   20.9027  -28.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9015  -29.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3299  -28.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6145  -28.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3327  -29.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6128  -29.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6083  -30.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3220  -31.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0421  -30.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0482  -29.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1869  -29.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6121  -27.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0429  -28.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0397  -27.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7527  -26.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4687  -27.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1816  -26.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7538  -31.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8976  -27.2704    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  2  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:

   

   ALA4637761

   ---

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: 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: 0.77

CX LogD: 0.77

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.90

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