(E)-1-methyl-3-isopropyl-2,6-diphenylpiperidin-4-one O-phenoxycarbonyl oxime

ID: ALA2380600

Chembl Id: CHEMBL2380600

PubChem CID: 71624829

Max Phase: Preclinical

Molecular Formula: C28H30N2O3

Molecular Weight: 442.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1

Standard InChI:  InChI=1S/C28H30N2O3/c1-20(2)26-24(29-33-28(31)32-23-17-11-6-12-18-23)19-25(21-13-7-4-8-14-21)30(3)27(26)22-15-9-5-10-16-22/h4-18,20,25-27H,19H2,1-3H3/b29-24+

Standard InChI Key:  XEKRTOWRQBAVBA-RMLRFSFXSA-N

Alternative Forms

1. Parent:

   

   ALA2380600

   [(E)-(1-methyl-2,6-diphenyl-3-propan-2-ylpiperidin-4-ylidene)amino] phenyl carbonate

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: 442.56

Molecular Weight (Monoisotopic): 442.2256

AlogP: 6.65

#Rotatable Bonds: 5

Polar Surface Area: 51.13

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 7.45

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.04

References

1. Sivakumar R, krishnan KG, Thanikachalam V..  (2013)  Synthesis, spectral and antimicrobial evaluation of some novel 1-methyl-3-alkyl-2,6-diphenylpiperidin-4-one oxime carbonates.,  23  (11): [PMID:23639539] [10.1016/j.bmcl.2013.04.005]

Source

Source(1):

• Scientific Literature