N-methyl-6-(1,3,7-trimethyl-6,7-dihydroquinolizin-5-ium-4-yl)hexanamide

ID: ALA4635762

PubChem CID: 156022249

Max Phase: Preclinical

Molecular Formula: C19H29N2O+

Molecular Weight: 301.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)CCCCCc1c(C)cc(C)c2[n+]1CC(C)C=C2

Standard InChI:  InChI=1S/C19H28N2O/c1-14-10-11-18-16(3)12-15(2)17(21(18)13-14)8-6-5-7-9-19(22)20-4/h10-12,14H,5-9,13H2,1-4H3/p+1

Standard InChI Key:  RUJSDJJIWCVRDL-UHFFFAOYSA-O

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.4747  -11.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1827  -10.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952  -11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952  -12.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853  -12.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4747  -12.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635  -12.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1875  -13.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8955  -13.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6054  -13.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6031  -12.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3125  -13.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023  -10.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023   -9.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094   -9.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0166   -9.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7237   -9.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4350   -9.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1421   -9.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8493   -9.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4350  -10.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1827   -9.9645    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
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  4 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  2 22  1  0
M  CHG  1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA4635762

   ---

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: 301.45

Molecular Weight (Monoisotopic): 301.2274

AlogP: 3.10

#Rotatable Bonds: 6

Polar Surface Area: 32.98

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.14

CX LogD: -1.14

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 0.35

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