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

ID: ALA1771112

PubChem CID: 53327908

Max Phase: Preclinical

Molecular Formula: C29H34N4O2

Molecular Weight: 470.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1

Standard InChI:  InChI=1S/C29H34N4O2/c1-35-28-7-3-2-6-27(28)32-20-18-31(19-21-32)15-4-5-16-33-17-12-25-22-24(8-9-26(25)29(33)34)23-10-13-30-14-11-23/h2-3,6-11,13-14,22H,4-5,12,15-21H2,1H3

Standard InChI Key:  PFLVUDAFKXUKEV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1771112

   3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(4-pyridyl)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: 470.62

Molecular Weight (Monoisotopic): 470.2682

AlogP: 4.36

#Rotatable Bonds: 8

Polar Surface Area: 48.91

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: 3.92

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.97

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