(1R,9aR)-1-phenyl-hexahydro-1H-quinolizin-4(6H)-one hydrochloride

ID: ALA541898

Chembl Id: CHEMBL541898

PubChem CID: 45265795

Max Phase: Preclinical

Molecular Formula: C15H20ClNO

Molecular Weight: 229.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1CC[C@H](c2ccccc2)[C@H]2CCCCN12

Standard InChI:  InChI=1S/C15H19NO.ClH/c17-15-10-9-13(12-6-2-1-3-7-12)14-8-4-5-11-16(14)15;/h1-3,6-7,13-14H,4-5,8-11H2;1H/t13-,14-;/m1./s1

Standard InChI Key:  QFJINAGKKNSIHH-DTPOWOMPSA-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: 229.32

Molecular Weight (Monoisotopic): 229.1467

AlogP: 2.95

#Rotatable Bonds: 1

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: 0.31

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