(1R,2S,9aR)-2-ethyl-1-phenyl-octahydro-1H-quinolizine hydrochloride hydrochloride

ID: ALA553714

Chembl Id: CHEMBL553714

PubChem CID: 16719575

Max Phase: Preclinical

Molecular Formula: C17H26ClN

Molecular Weight: 243.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl

Standard InChI:  InChI=1S/C17H25N.ClH/c1-2-14-11-13-18-12-7-6-10-16(18)17(14)15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,2,6-7,10-13H2,1H3;1H/t14-,16+,17+;/m0./s1

Standard InChI Key:  XJNKFUUVWLYXGD-DYWKTHLTSA-N

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: 243.39

Molecular Weight (Monoisotopic): 243.1987

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 4.18

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: 0.35

References

1. Kim DI, Deutsch HM, Ye X, Schweri MM..  (2007)  Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate.,  50  (11): [PMID:17489581] [10.1021/jm061354p]

Source

Source(1):

• Scientific Literature