3-Methyl-1-(4-pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

ID: ALA109815

Chembl Id: CHEMBL109815

PubChem CID: 14964496

Max Phase: Preclinical

Molecular Formula: C13H20N2O

Molecular Weight: 220.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(CC#CCN2CCCC2)C1=O

Standard InChI:  InChI=1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3

Standard InChI Key:  RBHAGHKWJLVUQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA109815

   3-Methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

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: 220.32

Molecular Weight (Monoisotopic): 220.1576

AlogP: 0.95

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.18

CX LogP: 1.09

CX LogD: 0.24

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -0.56

References

1. Nilsson BM, Vargas HM, Hacksell U..  (1992)  Urea and 2-imidazolidone derivatives of the muscarinic agents oxotremorine and N-methyl-N-(1-methyl-4-pyrrolidino-2-butynyl)acetamide.,  35  (17): [PMID:1507212] [10.1021/jm00095a025]

2. Trybulski EJ, Zhang J, Kramss RH, Mangano RM..  (1993)  The synthesis and biochemical pharmacology of enantiomerically pure methylated oxotremorine derivatives.,  36  (23): [PMID:8246221] [10.1021/jm00075a007]

3. Nilsson BM, Ringdahl B, Hacksell U..  (1990)  Beta-lactam analogues of oxotremorine. 3- and 4-methyl-substituted 2-azetidinones.,  33  (2): [PMID:2299626] [10.1021/jm00164a018]

Source

Source(1):

• Scientific Literature