3alpha-Benzoyloxy-N-formylnortropane

ID: ALA5077862

PubChem CID: 91990396

Max Phase: Preclinical

Molecular Formula: C15H17NO3

Molecular Weight: 259.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=CN1C2CCC1CC(OC(=O)c1ccccc1)C2

Standard InChI:  InChI=1S/C15H17NO3/c17-10-16-12-6-7-13(16)9-14(8-12)19-15(18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2

Standard InChI Key:  RRTLQJKQFDNZGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   21.0881   -6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1731   -7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6484   -7.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6628   -7.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5230   -6.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0304   -6.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5264   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0543   -7.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1662   -8.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8771   -8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8703   -9.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5950   -8.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3031   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0205   -8.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0279   -7.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3119   -7.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5974   -7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1024   -5.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5068   -4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  2  1  0
  4  7  1  0
  1  8  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5077862

   (8-Formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate

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: 259.31

Molecular Weight (Monoisotopic): 259.1208

AlogP: 2.00

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: 0.64

References

1. Chan ZY, Krishnan P, Modaresi SM, Hii LW, Mai CW, Lim WM, Leong CO, Low YY, Wong SK, Yong KT, Leong AZ, Lee MK, Ting KN, Lim KH..  (2021)  Monomeric, Dimeric, and Trimeric Tropane Alkaloids from Pellacalyx saccardianus.,  84  (8.0): [PMID:34342431] [10.1021/acs.jnatprod.1c00374]

Source

Source(1):

• Scientific Literature