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

ID: ALA4639412

PubChem CID: 156013428

Max Phase: Preclinical

Molecular Formula: C16H22N+

Molecular Weight: 228.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H22N/c1-5-6-7-15-13(3)10-14(4)16-9-8-12(2)11-17(15)16/h6-10,12H,5,11H2,1-4H3/q+1/b7-6+

Standard InChI Key:  KUSMJQIDCYEYKM-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   13.9986  -13.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9974  -13.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4258  -13.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7104  -12.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4286  -13.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7087  -14.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7042  -15.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4179  -15.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379  -15.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1441  -14.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2828  -14.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7079  -11.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387  -12.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1356  -11.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8485  -11.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5645  -11.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8497  -15.6505    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
  9 17  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4639412

   ---

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: 228.36

Molecular Weight (Monoisotopic): 228.1747

AlogP: 3.68

#Rotatable Bonds: 2

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: -0.04

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.92

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