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

ID: ALA4649573

PubChem CID: 156022007

Max Phase: Preclinical

Molecular Formula: C22H34N+

Molecular Weight: 312.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H34N/c1-5-6-7-8-9-10-11-12-13-21-19(3)16-20(4)22-15-14-18(2)17-23(21)22/h12-16,18H,5-11,17H2,1-4H3/q+1/b13-12+

Standard InChI Key:  MHODRSRVCRUDPI-OUKQBFOZSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.3863    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    1.5690    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
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4649573

   ---

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: 312.52

Molecular Weight (Monoisotopic): 312.2686

AlogP: 6.02

#Rotatable Bonds: 8

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: 2.62

CX LogD: 2.62

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: 0.95

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