1-[4-(4,5-dihydroisoxazol-3-yloxy)but-2-yn-1-yl]piperidine methiodide

ID: ALA239436

PubChem CID: 44437298

Max Phase: Preclinical

Molecular Formula: C13H21IN2O2

Molecular Weight: 237.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1(CC#CCOC2=NOCC2)CCCCC1.[I-]

Standard InChI:  InChI=1S/C13H21N2O2.HI/c1-15(8-3-2-4-9-15)10-5-6-11-16-13-7-12-17-14-13;/h2-4,7-12H2,1H3;1H/q+1;/p-1

Standard InChI Key:  VFCQKOHYXBHEEJ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.8176   -1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -2.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -3.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -5.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -4.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -3.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -3.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -4.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -5.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -5.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -6.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  2  3  1  0
  8  9  3  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
 11 12  1  0
  5  1  1  0
  1  2  1  0
  3  6  1  0
  6  7  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
M  CHG  2  11   1  18  -1
M  END

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: 237.32

Molecular Weight (Monoisotopic): 237.1598

AlogP: 1.37

#Rotatable Bonds: 2

Polar Surface Area: 30.82

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.77

CX LogP: -2.60

CX LogD: -2.60

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: -0.02

References

1. Dallanoce C, De Amici M, Barocelli E, Bertoni S, Roth BL, Ernsberger P, De Micheli C..  (2007)  Novel oxotremorine-related heterocyclic derivatives: Synthesis and in vitro pharmacology at the muscarinic receptor subtypes.,  15  (24): [PMID:17889543] [10.1016/j.bmc.2007.09.003]

Source

Source(1):

• Scientific Literature