Tert-butyl 4-(2-(2-methoxy-4-(2-oxo-2-propoxyethyl)phenoxy)acetyl)piperazine-1-carboxylate

ID: ALA5279899

Chembl Id: CHEMBL5279899

Max Phase: Preclinical

Molecular Formula: C23H34N2O7

Molecular Weight: 450.53

Names and Identifiers

Canonical SMILES:  CCCOC(=O)Cc1ccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1

Standard InChI:  InChI=1S/C23H34N2O7/c1-6-13-30-21(27)15-17-7-8-18(19(14-17)29-5)31-16-20(26)24-9-11-25(12-10-24)22(28)32-23(2,3)4/h7-8,14H,6,9-13,15-16H2,1-5H3

Standard InChI Key:  ROIHGWBLKVDEDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279899

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.53

Molecular Weight (Monoisotopic): 450.2366

AlogP: 2.65

#Rotatable Bonds: 8

Polar Surface Area: 94.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -0.91

References

1. Zhu J, Xiao X, Qin H, Luo Z, Chen Y, Huang C, Jiang X, Liu S, Zhuang T, Zhang G..  (2023)  Design, synthesis and evaluation of heterocyclic 2-phenylacetate derivatives as water-soluble rapid recovery hypnotics.,  82  [PMID:36736494] [10.1016/j.bmcl.2023.129165]

Source

Source(1):

• Scientific Literature