1-(1-phenylundec-2-yn-1-yl)pyrrolidine

ID: ALA5188955

Chembl Id: CHEMBL5188955

PubChem CID: 73056083

Max Phase: Preclinical

Molecular Formula: C21H31N

Molecular Weight: 297.49

Names and Identifiers

Canonical SMILES:  CCCCCCCCC#CC(c1ccccc1)N1CCCC1

Standard InChI:  InChI=1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3

Standard InChI Key:  CPCCZZOEACCXHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188955

   1-(1-Phenylundec-2-ynyl)pyrrolidine

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: 297.49

Molecular Weight (Monoisotopic): 297.2456

AlogP: 5.58

#Rotatable Bonds: 8

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 6.56

CX LogD: 5.37

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -0.10

References

1. Łowicki D, Przybylski P..  (2022)  Tandem construction of biological relevant aliphatic 5-membered N-heterocycles.,  235  [PMID:35344904] [10.1016/j.ejmech.2022.114303]

Source

Source(1):

• Scientific Literature