Methyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]methylamino]...
C27H36N2O4
1593673-23-4 Copyright (C) 2025 ACS
 33 34  0  0  1  0  0  0  0  0999 V2000
    6.6685    5.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0022    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    4.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    2.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3393    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  3  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
> <cas.rn>
1593673-23-4

> <ca.index.name>
Benzoic acid, 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]methylamino]ethyl]-, methyl ester

> <molecular.formula>
C27H36N2O4

> <smiles.canonical>
N#CC(C1=CC=C(OC)C(OC)=C1)(CCCN(C)CCC=2C=CC=C(C2)C(=O)OC)C(C)C

> <smiles.isomeric>
[C@@](CCCN(CCC1=CC(C(OC)=O)=CC=C1)C)([C@@H](C)C)(C#N)C2=CC(OC)=C(OC)C=C2

> <molecular.weight>
452.59

> <boiling.point.predicted>
593.775±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.079±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.922±0.50    Most Basic Temp: 25 °C

$$$$
