3,4-dihydroquinolizinium

ID: ALA4649270

PubChem CID: 59411401

Max Phase: Preclinical

Molecular Formula: C9H10N+

Molecular Weight: 132.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=Cc2cccc[n+]2CC1

Standard InChI:  InChI=1S/C9H10N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,5-7H,4,8H2/q+1

Standard InChI Key:  UVFFWYWSZDQHKP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
   12.3122  -11.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202  -10.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7285  -11.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7285  -11.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0227  -12.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3122  -11.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001  -12.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8879  -11.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8879  -11.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001  -10.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
  1 10  1  0
M  CHG  1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA4649270

   3,4-Dihydroquinolizin-5-ium

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: 132.19

Molecular Weight (Monoisotopic): 132.0808

AlogP: 1.39

#Rotatable Bonds: ┄

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: -2.77

CX LogD: -2.77

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.47

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