6-methyl-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4473649

Cas Number: 1082041-78-8

PubChem CID: 22890891

Product Number: M730915, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H11NO

Molecular Weight: 161.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C10H11NO/c1-7-2-3-9-8(6-7)4-5-11-10(9)12/h2-3,6H,4-5H2,1H3,(H,11,12)

Standard InChI Key:  UYZJTSNVWCNCIR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   40.5115   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5103   -4.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2184   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2166   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9252   -3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9240   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6302   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3421   -4.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3433   -3.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6325   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6326   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8023   -4.7770    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
  8  9  1  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4473649

   6-Methyl-3，4-dihydroisoquinolin-1(2H)-one

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: 161.20

Molecular Weight (Monoisotopic): 161.0841

AlogP: 1.28

#Rotatable Bonds: ┄

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.61

Np Likeness Score: 0.27

References

1. Morgan RK, Kirby IT, Vermehren-Schmaedick A, Rodriguez K, Cohen MS..  (2019)  Rational Design of Cell-Active Inhibitors of PARP10.,  10  (1): [PMID:30655950] [10.1021/acsmedchemlett.8b00429]

Source

Source(1):

• Scientific Literature