Cis-2-methyldecahydroisoquinolin-8-yl benzoate

ID: ALA3275400

Chembl Id: CHEMBL3275400

PubChem CID: 90679034

Max Phase: Preclinical

Molecular Formula: C17H23NO2

Molecular Weight: 273.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@H]2C1

Standard InChI:  InChI=1S/C17H23NO2/c1-18-11-10-13-8-5-9-16(15(13)12-18)20-17(19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/t13-,15+,16-/m1/s1

Standard InChI Key:  QUTNNXHPFYIFFD-VNQPRFMTSA-N

Alternative Forms

1. Parent:

   

   ALA3275400

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

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: 273.38

Molecular Weight (Monoisotopic): 273.1729

AlogP: 2.96

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.74

CX LogP: 3.27

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 0.45

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