Trans-2-methyldecahydroisoquinolin-8-yl 3,4,5-trimethoxybenzoate

ID: ALA3275397

Chembl Id: CHEMBL3275397

PubChem CID: 90679031

Max Phase: Preclinical

Molecular Formula: C20H29NO5

Molecular Weight: 363.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H29NO5/c1-21-9-8-13-6-5-7-16(15(13)12-21)26-20(22)14-10-17(23-2)19(25-4)18(11-14)24-3/h10-11,13,15-16H,5-9,12H2,1-4H3/t13-,15-,16-/m1/s1

Standard InChI Key:  WKIBVCUQGIAFNQ-FVQBIDKESA-N

Alternative Forms

1. Parent:

   

   ALA3275397

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

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: 363.45

Molecular Weight (Monoisotopic): 363.2046

AlogP: 2.99

#Rotatable Bonds: 5

Polar Surface Area: 57.23

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.74

CX LogP: 2.80

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: 0.53

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