trans-N,N-Diethyl-2-4b,6,7,8,8a,9-hexahydro-1,3-dioxa-5-aza-cyclopenta[b]fluoren-5-yl-acetamide

ID: ALA3310258

Chembl Id: CHEMBL3310258

PubChem CID: 118706388

Max Phase: Preclinical

Molecular Formula: C19H26N2O3

Molecular Weight: 330.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26N2O3/c1-3-20(4-2)18(22)11-21-7-5-6-13-8-14-9-16-17(24-12-23-16)10-15(14)19(13)21/h9-10,13,19H,3-8,11-12H2,1-2H3/t13-,19+/m1/s1

Standard InChI Key:  XQNGTLZCIPFWMM-YJYMSZOUSA-N

Alternative Forms

1. Parent:

   

   ALA3310258

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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: 330.43

Molecular Weight (Monoisotopic): 330.1943

AlogP: 2.59

#Rotatable Bonds: 4

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: 7.38

CX LogP: 2.25

CX LogD: 1.96

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.14

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