3-Methyl-2-cyclopropyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b]-1,3-oxazine

ID: ALA2269845

PubChem CID: 10655410

Max Phase: Preclinical

Molecular Formula: C11H15NO2

Molecular Weight: 193.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C2CC2)OC2CCCN2C1=O

Standard InChI:  InChI=1S/C11H15NO2/c1-7-10(8-4-5-8)14-9-3-2-6-12(9)11(7)13/h8-9H,2-6H2,1H3

Standard InChI Key:  ILJXACFPEYTPJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.9592   -2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -3.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -4.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  2  3  2  0
  3  4  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  2  0
  3 11  1  0
  2 12  1  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269845

   2-Cyclopropyl-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-4-one

Molecule Features

Natural Product: Yes

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: 193.25

Molecular Weight (Monoisotopic): 193.1103

AlogP: 1.65

#Rotatable Bonds: 1

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: 0.69

References

1. Cantín A, Moya P, Miranda MA, Primo J, Primo-Yúfera E..  (2000)  Synthesis and biological evaluation of new analogues of the active fungal metabolites N-(2-methyl-3-oxodecanoyl)-2-pyrroline and N-(2-methyl-3-oxodec-8-enoyl)-2-pyrroline (II).,  48  (8): [PMID:10956170] [10.1021/jf990948g]

Source

Source(1):

• Scientific Literature