7,9-dimethyl-6-[1-methylhex-1-enyl]-3,4-dihydroquinolizin-5-ium

ID: ALA4639581

PubChem CID: 156013285

Max Phase: Preclinical

Molecular Formula: C18H26N+

Molecular Weight: 256.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1CCC=C2

Standard InChI:  InChI=1S/C18H26N/c1-5-6-7-10-14(2)18-16(4)13-15(3)17-11-8-9-12-19(17)18/h8,10-11,13H,5-7,9,12H2,1-4H3/q+1/b14-10+

Standard InChI Key:  GZEHLCNUOKQJMZ-GXDHUFHOSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   30.7814   -4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7803   -5.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2087   -4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4933   -4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2115   -5.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4916   -6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4870   -7.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2008   -7.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9207   -7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9270   -6.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0657   -6.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4908   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9215   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6376   -4.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9185   -3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6313   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3474   -3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0602   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7763   -3.7453    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
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4639581

   ---

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: 256.41

Molecular Weight (Monoisotopic): 256.2060

AlogP: 4.60

#Rotatable Bonds: 4

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: 0.93

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: 1.09

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