Tert-butyl 4-(2-(4-(2-isopropoxy-2-oxoethyl)-2-methoxyphenoxy)acetyl)piperazine-1-carboxylate

ID: ALA5269653

Chembl Id: CHEMBL5269653

Max Phase: Preclinical

Molecular Formula: C23H34N2O7

Molecular Weight: 450.53

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)OC(C)C)ccc1OCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1

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

Standard InChI Key:  BTOLIJPZBVUQGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269653

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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: 450.53

Molecular Weight (Monoisotopic): 450.2366

AlogP: 2.65

#Rotatable Bonds: 7

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: 2.08

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -0.97

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