(S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

ID: ALA4538578

Cas Number: 149182-72-9

PubChem CID: 688344

Product Number: I132253, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H20N2O

Molecular Weight: 232.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1

Standard InChI:  InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

Standard InChI Key:  DMJXRYSGXCLCFP-LBPRGKRZSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6128   -5.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -6.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -6.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316   -6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435   -6.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533   -4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1553   -4.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2755   -5.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2727   -4.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538578

   (S)-N-(tert-Butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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: 232.33

Molecular Weight (Monoisotopic): 232.1576

AlogP: 1.62

#Rotatable Bonds: 1

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.58

CX LogP: 1.73

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -0.13

References

1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH..  (2019)  Identification and characterization of the first fragment hits for SETDB1 Tudor domain.,  27  (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020]

Source

Source(1):

• Scientific Literature