N-(1-(2-(tetrahydro-2H-pyran-2-yl)ethyl)imidazolidin-2-ylidene)nitramide

ID: ALA2229768

PubChem CID: 136002578

Max Phase: Preclinical

Molecular Formula: C10H18N4O3

Molecular Weight: 242.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C1\NCCN1CCC1CCCCO1

Standard InChI:  InChI=1S/C10H18N4O3/c15-14(16)12-10-11-5-7-13(10)6-4-9-3-1-2-8-17-9/h9H,1-8H2,(H,11,12)

Standard InChI Key:  UUQCBIAVKPSRBQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   29.3633   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1040   -5.9548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7685   -6.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4388   -5.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1881   -5.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7638   -7.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4760   -7.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1954   -7.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4738   -8.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   -6.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6762   -5.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9459   -6.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2517   -5.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5237   -6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4867   -7.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1839   -7.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9182   -7.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229768

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 242.28

Molecular Weight (Monoisotopic): 242.1379

AlogP: 0.40

#Rotatable Bonds: 4

Polar Surface Area: 80.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.13

CX LogD: 0.13

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: -0.58

References

1. Wakita T..  (2011)  Molecular design of dinotefuran with unique insecticidal properties.,  59  (7): [PMID:20919736] [10.1021/jf1030778]

Source

Source(1):

• Scientific Literature