Dimethyl-(6-propyl-5H-indeno[5,6-d][1,3]dioxol-5-yl)-amine hydrochloride

ID: ALA1203357

Cas Number: 51003-81-7

PubChem CID: 3039684

Max Phase: Preclinical

Molecular Formula: C15H20ClNO2

Molecular Weight: 245.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1=Cc2cc3c(cc2C1N(C)C)OCO3.Cl

Standard InChI:  InChI=1S/C15H19NO2.ClH/c1-4-5-10-6-11-7-13-14(18-9-17-13)8-12(11)15(10)16(2)3;/h6-8,15H,4-5,9H2,1-3H3;1H

Standard InChI Key:  LXLHSTTVQMSUOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0967   -1.1295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -2.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16  5  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END

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: 245.32

Molecular Weight (Monoisotopic): 245.1416

AlogP: 3.22

#Rotatable Bonds: 3

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 3.09

CX LogD: 2.31

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: 0.85

References

1. Witiak DT, Brumbaugh RJ, Heaslip RJ, Rahwan RG..  (1982)  Synthesis and pharmacological evaluation of reduced diastereoisomeric and quaternary ammonium derivatives of calcium antagonistic (methylenedioxy)indenes on the isolated rat aorta.,  25  (4): [PMID:7069724] [10.1021/jm00346a023]

2. Witiak DT, Kakodkar SV, Brunst GE, Baldwin JR, Rahwan RG..  (1978)  Pharmacology on rat ileum of certain 2-substituted 3-(dimethylamino)-5,6-dimethoxyindenes related to 5,6-(methylenedioxy)indene calcium antagonists.,  21  (12): [PMID:722740] [10.1021/jm00210a028]

Source

Source(1):

• Scientific Literature