3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-phenylisoquinolin-1(2H)-one

ID: ALA1771107

PubChem CID: 54580905

Max Phase: Preclinical

Molecular Formula: C30H35N3O2

Molecular Weight: 469.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1

Standard InChI:  InChI=1S/C30H35N3O2/c1-35-29-12-6-5-11-28(29)32-21-19-31(20-22-32)16-7-8-17-33-18-15-26-23-25(13-14-27(26)30(33)34)24-9-3-2-4-10-24/h2-6,9-14,23H,7-8,15-22H2,1H3

Standard InChI Key:  UTEITPSYNTYGQL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1771107

   3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-phenylisoquinolin-1(2H)-one

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: 469.63

Molecular Weight (Monoisotopic): 469.2729

AlogP: 4.96

#Rotatable Bonds: 8

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.87

CX LogP: 5.13

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.87

References

1. Ortega R, Hübner H, Gmeiner P, Masaguer CF..  (2011)  Aromatic ring functionalization of benzolactam derivatives: new potent dopamine D3 receptor ligands.,  21  (9): [PMID:21273071] [10.1016/j.bmcl.2010.12.083]

Source

Source(1):

• Scientific Literature