trans-2-4b,6,7,8,8a,9-Hexahydro-1,3-dioxa-5-aza-cyclopenta[b]fluoren-5-yl-1-piperidin-1-yl-ethanone

ID: ALA3310257

Chembl Id: CHEMBL3310257

PubChem CID: 118706387

Max Phase: Preclinical

Molecular Formula: C20H26N2O3

Molecular Weight: 342.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4)N1CCCCC1

Standard InChI:  InChI=1S/C20H26N2O3/c23-19(21-6-2-1-3-7-21)12-22-8-4-5-14-9-15-10-17-18(25-13-24-17)11-16(15)20(14)22/h10-11,14,20H,1-9,12-13H2/t14-,20+/m1/s1

Standard InChI Key:  KOMBVWYSNHEPIK-VLIAUNLRSA-N

Alternative Forms

1. Parent:

   

   ALA3310257

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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: 342.44

Molecular Weight (Monoisotopic): 342.1943

AlogP: 2.74

#Rotatable Bonds: 2

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 2.39

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.03

References

1. Moreno L, Berenguer I, Diaz A, Marín P, Párraga J, Caignard DH, Figadère B, Cabedo N, Cortes D..  (2014)  Synthesis of new melatoninergic hexahydroindenopyridines.,  24  (15): [PMID:24930835] [10.1016/j.bmcl.2014.05.053]

Source

Source(1):

• Scientific Literature