Trans-3,4-dimethoxy-N-(2-methyldecahydroisoquinolin-8-yl)benzamide

ID: ALA3275389

Chembl Id: CHEMBL3275389

PubChem CID: 90679023

Max Phase: Preclinical

Molecular Formula: C19H28N2O3

Molecular Weight: 332.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc1OC

Standard InChI:  InChI=1S/C19H28N2O3/c1-21-10-9-13-5-4-6-16(15(13)12-21)20-19(22)14-7-8-17(23-2)18(11-14)24-3/h7-8,11,13,15-16H,4-6,9-10,12H2,1-3H3,(H,20,22)/t13-,15-,16-/m1/s1

Standard InChI Key:  BXGJICGWWAZXKR-FVQBIDKESA-N

Alternative Forms

1. Parent:

   

   ALA3275389

   N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dimethoxybenzamide

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: 332.44

Molecular Weight (Monoisotopic): 332.2100

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 2.02

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -0.22

References

1. Mathison IW, Morgan PH..  (1976)  Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines.,  19  (3): [PMID:1255662] [10.1021/jm00225a009]

Source

Source(1):

• Scientific Literature