Trans-4-methoxy-N-(2-methyldecahydroisoquinolin-8-yl)benzamide

ID: ALA3275387

Chembl Id: CHEMBL3275387

PubChem CID: 90679021

Max Phase: Preclinical

Molecular Formula: C18H26N2O2

Molecular Weight: 302.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc1

Standard InChI:  InChI=1S/C18H26N2O2/c1-20-11-10-13-4-3-5-17(16(13)12-20)19-18(21)14-6-8-15(22-2)9-7-14/h6-9,13,16-17H,3-5,10-12H2,1-2H3,(H,19,21)/t13-,16-,17-/m1/s1

Standard InChI Key:  PHGNGSLOYSIEER-KBRIMQKVSA-N

Alternative Forms

1. Parent:

   

   ALA3275387

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

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: 302.42

Molecular Weight (Monoisotopic): 302.1994

AlogP: 2.55

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.22

CX LogP: 2.18

CX LogD: 0.36

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -0.26

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