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6-(3-aminopropyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
6-(3-aminopropyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
ID: BP-11576
Supplier:BroadPharm

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SMILES:C1(=O)N(Cc2c1cccn2)CCCN	
FORMULA: C10H13N3O
MASS: 191.2297
EXACT MASS: 191.1058621
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5991     0.0000 
   C   3    0.5996     0.9724     0.0000 
   C   4    0.9693     0.9724     0.6000     0.0000 
   C   5    0.9708     0.6025     0.9727     0.6009     0.0000 
   N   6    1.5350     1.5615     1.0377     0.5974     1.0933     0.0000 
   O   7    0.5969     1.0631     1.0666     1.5484     1.5489     2.0852 
   C   8    1.0659     0.5959     1.5502     1.5502     1.0678     2.1240 
   C   9    1.0937     1.5615     0.5974     1.0377     1.5380     1.2000 
   N  10    2.2192     2.0719     2.8180     3.0300     2.6335     3.6262 
   C  11    1.2504     1.0342     1.8337     1.9957     1.6034     2.5905 
   C  12    1.7890     1.9853     1.1985     1.0375     1.6193     0.6011 
   C  13    1.8503     1.5826     2.4306     2.5549     2.1050     3.1426 
   C  14    1.6188     1.9853     1.0375     1.1985     1.7908     1.0399 

              O   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.2977     0.0000 
   C   9    1.3521     2.1240     0.0000 
   N  10    1.9626     1.5836     3.2664     0.0000 
   C  11    1.1888     0.5975     2.3390     1.0377     0.0000 
   C  12    2.2467     2.5759     1.0399     3.9879     2.9728     0.0000 
   C  13    1.7459     1.0378     2.9387     0.5974     0.6000     3.5535 
   C  14    1.9462     2.5759     0.6011     3.8293     2.8666     0.6000 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    3.4652     0.0000 



ATOMIC CHARGES
   C   1    0.2505078490
   N   2   -0.2703184450
   C   3    0.0688206878
   C   4    0.0834123245
   C   5    0.1396694426
   N   6   -0.2462930586
   O   7   -0.2698541939
   C   8    0.0956341252
   C   9    0.0073512584
   N  10   -0.1313271330
   C  11    0.0420094280
   C  12    0.0985144239
   C  13    0.1110684700
   C  14    0.0208048211


BOND ANGLES
   2    1    3  Nam   C2  Car    108.429
   2    1    7  Nam   C2   O2    125.463
   3    1    7  Car   C2   O2    126.108
   1    2    5   C2  Nam   C3    107.778
   1    2    8   C2  Nam   C3    126.229
   5    2    8   C3  Nam   C3    125.993
   1    3    4   C2  Car  Car    107.800
   1    3    9   C2  Car  Car    132.055
   4    3    9  Car  Car  Car    120.145
   3    4    6  Car  Car  Nar    120.145
   3    4    5  Car  Car   C3    108.182
   5    4    6   C3  Car  Nar    131.674
   2    5    4  Nam   C3  Car    107.811
   4    6   12  Car  Nar  Car    119.917
   2    8   11  Nam   C3   C3    120.140
   3    9   14  Car  Car  Car    119.917
   8   11   13   C3   C3   C3    120.140
   6   12   14  Nar  Car  Car    119.939
  10   13   11   N3   C3   C3    120.145
   9   14   12  Car  Car  Car    119.939


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    7    179.974
   8    2    1    3    179.974
   8    2    1    7      0.026
   4    3    1    2      0.026
   4    3    1    7    179.974
   9    3    1    2    179.974
   9    3    1    7      0.026
   6    4    3    1    179.974
   6    4    3    9      0.026
   5    4    3    1      0.026
   5    4    3    9    179.974
   4    5    2    1      0.026
   4    5    2    8    179.974
  12    6    4    3      0.026
  12    6    4    5    179.974
  11    8    2    1      0.026
  11    8    2    5    179.974
  14    9    3    1    179.974
  14    9    3    4      0.026
  13   11    8    2    179.974
   6   12   14    9      0.026
  10   13   11    8    179.974
  12   14    9    3      0.026
   2    5    4    3      0.026
   2    5    4    6    179.974
   4    6   12   14      0.026