(6R,8R)-2-hydroxy-4-(3-methoxyphenyl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinoline-3-carbonitrile

ID: ALA3780883

Chembl Id: CHEMBL3780883

PubChem CID: 127030731

Max Phase: Preclinical

Molecular Formula: C20H20N2O2

Molecular Weight: 320.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2c(C#N)c(O)nc3c2C[C@H]2C[C@@H]3C2(C)C)c1

Standard InChI:  InChI=1S/C20H20N2O2/c1-20(2)12-8-14-17(11-5-4-6-13(7-11)24-3)15(10-21)19(23)22-18(14)16(20)9-12/h4-7,12,16H,8-9H2,1-3H3,(H,22,23)/t12-,16-/m0/s1

Standard InChI Key:  WZOXISLVYRWFOM-LRDDRELGSA-N

Alternative Forms

1. Parent:

   

   ALA3780883

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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: 320.39

Molecular Weight (Monoisotopic): 320.1525

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 66.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.35

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: 0.17

References

1. Liao S, Shang S, Shen M, Rao X, Si H, Song J, Song Z..  (2016)  One-pot synthesis and antimicrobial evaluation of novel 3-cyanopyridine derivatives of (-)-β-pinene.,  26  (6): [PMID:26898336] [10.1016/j.bmcl.2016.02.024]

Source

Source(1):

• Scientific Literature