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

ID: ALA1771109

PubChem CID: 54580906

Max Phase: Preclinical

Molecular Formula: C28H33N3O3

Molecular Weight: 459.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1

Standard InChI:  InChI=1S/C28H33N3O3/c1-33-27-8-3-2-7-25(27)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(26-9-6-20-34-26)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3

Standard InChI Key:  NEDWSVCVHMJKSZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1771109

   3,4-Dihydro-6-(2-furyl)-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]isoquinolin-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: 459.59

Molecular Weight (Monoisotopic): 459.2522

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 49.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.87

CX LogP: 4.20

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.07

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