3,5-Dihydro-2-[[(3R,5R)-1-methyl-5-[4-(phenylmethoxy)phenyl]-3-piperidinyl]am...
C28H31N5O2
2755823-12-0 Copyright (C) 2026 ACS
 35 39  0  0  1  0  0  0  0  0999 V2000
    6.2873    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5275    8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2975    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    7.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    5.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5973    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    8.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0573    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6774    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6774    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2174    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2174    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6075    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6075   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1475    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1475   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9175    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
 18  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  5 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
2755823-12-0

> <ca.index.name>
4H-Pyrrolo[3,2-d]pyrimidin-4-one, 3,5-dihydro-2-[[(3R,5R)-1-methyl-5-[4-(phenylmethoxy)phenyl]-3-piperidinyl]amino]-3-(2-propen-1-yl)-

> <molecular.formula>
C28H31N5O2

> <smiles.canonical>
O=C1C=2NC=CC2N=C(NC3CN(C)CC(C4=CC=C(OCC=5C=CC=CC5)C=C4)C3)N1CC=C

> <smiles.isomeric>
N(C=1N(CC=C)C(=O)C2=C(N1)C=CN2)[C@@H]3C[C@@H](CN(C)C3)C4=CC=C(OCC5=CC=CC=C5)C=C4

> <molecular.weight>
469.58

> <boiling.point.predicted>
664.222±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.242±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.809±0.20    Most Acidic Temp: 25 °C

$$$$
