4-(1-Adamantyl)piperidine

ID: ALA4104405

Cas Number: 933708-56-6

PubChem CID: 84084813

Max Phase: Preclinical

Molecular Formula: C15H25N

Molecular Weight: 219.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1CC(C23CC4CC(CC(C4)C2)C3)CCN1

Standard InChI:  InChI=1S/C15H25N/c1-3-16-4-2-14(1)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14,16H,1-10H2

Standard InChI Key:  ORGZLVBPZPBUEU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 19  0  0  0  0  0  0  0  0999 V2000
    3.8880  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -9.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -9.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -9.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482  -10.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -9.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -9.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -8.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -8.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -9.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551  -10.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777  -10.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -9.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309   -8.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020   -8.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
  6 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4104405

   4-Tricyclo[3.3.1.13,7]dec-1-ylpiperidine

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: 219.37

Molecular Weight (Monoisotopic): 219.1987

AlogP: 3.20

#Rotatable Bonds: 1

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.35

CX LogP: 2.78

CX LogD: 0.01

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: 0.69

References

1. Barniol-Xicota M, Gazzarrini S, Torres E, Hu Y, Wang J, Naesens L, Moroni A, Vázquez S..  (2017)  Slow but Steady Wins the Race: Dissimilarities among New Dual Inhibitors of the Wild-Type and the V27A Mutant M2 Channels of Influenza A Virus.,  60  (9): [PMID:28418242] [10.1021/acs.jmedchem.6b01758]

Source

Source(1):

• Scientific Literature