3,7,9-trimethyl-6-[tetradec-1-enyl]-3,4-dihydroquinolizin-5-ium

ID: ALA4641650

PubChem CID: 156016084

Max Phase: Preclinical

Molecular Formula: C26H42N+

Molecular Weight: 368.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC/C=C/c1c(C)cc(C)c2[n+]1CC(C)C=C2

Standard InChI:  InChI=1S/C26H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-23(3)20-24(4)26-19-18-22(2)21-27(25)26/h16-20,22H,5-15,21H2,1-4H3/q+1/b17-16+

Standard InChI Key:  YVDOFDBWEXOBCV-WUKNDPDISA-N

Molfile:  

 
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   17.0319  -21.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0307  -22.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4591  -21.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7437  -21.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4620  -22.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7420  -23.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -24.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4512  -24.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1712  -24.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1774  -23.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3161  -23.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7413  -20.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1720  -21.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1689  -20.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8819  -20.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5978  -20.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3108  -20.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0267  -20.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8830  -24.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7397  -20.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4557  -20.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1686  -20.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8846  -20.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5975  -20.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3135  -20.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0265  -20.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7425  -20.7238    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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4641650

   ---

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: 368.63

Molecular Weight (Monoisotopic): 368.3312

AlogP: 7.58

#Rotatable Bonds: 12

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.26

Np Likeness Score: 0.81

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