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

ID: ALA5274254

Chembl Id: CHEMBL5274254

Max Phase: Preclinical

Molecular Formula: C24H36N2O7

Molecular Weight: 464.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H36N2O7/c1-6-14-31-22(28)16-18-8-9-19(20(15-18)30-7-2)32-17-21(27)25-10-12-26(13-11-25)23(29)33-24(3,4)5/h8-9,15H,6-7,10-14,16-17H2,1-5H3

Standard InChI Key:  ZKDXOCRYSBTTFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274254

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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: 464.56

Molecular Weight (Monoisotopic): 464.2523

AlogP: 3.04

#Rotatable Bonds: 9

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: 2.54

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.02

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