NP-MRD: Showing NP-Card for 7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid (NP0148671)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 04:27:09 UTC

Updated at

2022-09-02 04:27:09 UTC

NP-MRD ID

NP0148671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid

Description

7-(3-Aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),3,8-triene-6-carboxylic acid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. 7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid is found in Mycena rosea. 7-(3-Aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),3,8-triene-6-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505152D          

 41 46  0  0  0  0            999 V2000
    0.6964   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -2.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -3.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -5.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -3.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    2.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -2.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  1  0  0  0  0
 25 32  2  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 11 38  2  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

 69 74  0  0  0  0  0  0  0  0999 V2000
   -5.0295   -2.7366   -2.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.9807   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -2.5498   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -1.6699    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.3315    0.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    0.7019    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.5827    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.7046   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    1.6510   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    0.5832   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.0681    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.0979    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.4040    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    0.0678    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    1.2620    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    1.6377    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    2.7448    1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    0.7313    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1835    1.0054    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -0.5634   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0961   -1.6537   -0.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -2.5892   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.0851   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   -0.8462   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -2.5372   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -1.3313   -0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7624   -0.7503   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -1.5046   -3.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    0.5590   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.9626   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    3.9326   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    3.0328   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    3.9567   -0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    3.4301   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    2.1364   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    1.9383   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957    1.0882    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5370    0.0489    1.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3531    0.5969    2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    1.0224    3.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.6689    3.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -2.1704   -3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -3.3468   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -2.0193   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -0.9286   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -3.5713   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -2.6204    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -2.0808    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.8368    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -0.3264    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.3020   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.3024    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    1.3571    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.0493    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.7537    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    0.6448    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.8931    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1157   -1.7301   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -3.5524   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -3.0913    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -3.1859   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -1.7295   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.3065   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    4.8839   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    3.9129   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    0.5928   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9398    1.6149    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285   -0.8424    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.1476    3.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 38  1  0
 38 37  1  0
 37 35  1  0
 35 34  2  0
 34 33  1  0
 33 32  1  0
 32 36  2  0
 36  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 26  1  0
 26 25  1  0
 25 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 20 24  2  0
 24 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
  8 30  1  0
 30 31  2  0
 38 39  1  0
 39 41  1  0
 39 40  2  0
  6  5  1  0
 14 13  1  0
 36 35  1  0
 24 23  1  0
 30 32  1  0
 18 20  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
 38 68  1  1
 37 66  1  0
 37 67  1  0
 34 65  1  0
 33 64  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 26 62  1  6
 25 60  1  0
 25 61  1  0
 22 59  1  0
 21 58  1  0
 15 57  1  0
 29 63  1  0
 41 69  1  0
M  END


  Mrv1533004251505152D          

 41 46  0  0  0  0            999 V2000
    0.6964   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -2.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -3.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -5.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -3.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    2.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -2.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  1  0  0  0  0
 25 32  2  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 11 38  2  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCN1C(CC2=CNC3=C2C1=CC(=NCCCN1C(CC2=CNC4=C2C1=CC(=O)C4=O)C(O)=O)C3=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N6O7/c29-3-1-5-33-16-9-15(25(36)23-21(16)13(11-31-23)7-18(33)27(38)39)30-4-2-6-34-17-10-20(35)26(37)24-22(17)14(12-32-24)8-19(34)28(40)41/h9-12,18-19,31-32H,1-8,29H2,(H,38,39)(H,40,41)

> <INCHI_KEY>
GMWPIKRWDSPXHC-UHFFFAOYSA-N

> <FORMULA>
C28H28N6O7

> <MOLECULAR_WEIGHT>
560.567

> <EXACT_MASS>
560.201947266

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.71201879000985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-4.258913259284481

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.042265911732875

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.387047377580914

> <JCHEM_PKA_STRONGEST_BASIC>
9.96618973211404

> <JCHEM_POLAR_SURFACE_AREA>
202.24999999999994

> <JCHEM_REFRACTIVITY>
149.7852

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       1.300  -1.985   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.707  -2.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.868  -4.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.275  -4.769   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.436  -6.301   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.190  -7.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.351  -8.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.757  -9.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.233 -10.828   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.773 -10.828   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.249  -9.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.656  -8.737   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.902  -9.643   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.817  -7.206   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.224  -6.579   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.385  -5.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.139  -4.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.300  -2.611   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.054  -1.706   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.647  -2.332   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.401  -1.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.562   0.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.532   1.249   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.302   2.583   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.808   2.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.054   3.168   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.893   4.699   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.461   2.541   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.707   3.446   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.622   1.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.215  -0.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.969   0.731   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.486  -3.864   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.079  -4.490   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.732  -4.769   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.571  -6.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.842  -6.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.003  -8.459   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.783  -6.579   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.537  -7.485   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.622  -5.048   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   19   32                                                  
CONECT   32   31   22   25                                                  
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   14   37                                                       
CONECT   37   36    5   38                                                  
CONECT   38   37    8   11                                                  
CONECT   39    6   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
7-(3-Aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0,]dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0,]dodeca-1(12),3,8-triene-6-carboxylate	Generator
7-(3-Aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylate	Generator

Chemical Formula

C₂₈H₂₈N₆O₇

Average Mass

560.5670 Da

Monoisotopic Mass

560.20195 Da

IUPAC Name

7-(3-aminopropyl)-10-[(3-{6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-7-yl}propyl)imino]-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCCN1C(CC2=CNC3=C2C1=CC(=NCCCN1C(CC2=CNC4=C2C1=CC(=O)C4=O)C(O)=O)C3=O)C(O)=O

InChI Identifier

InChI=1S/C28H28N6O7/c29-3-1-5-33-16-9-15(25(36)23-21(16)13(11-31-23)7-18(33)27(38)39)30-4-2-6-34-17-10-20(35)26(37)24-22(17)14(12-32-24)8-19(34)28(40)41/h9-12,18-19,31-32H,1-8,29H2,(H,38,39)(H,40,41)

InChI Key

GMWPIKRWDSPXHC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mycena rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Pyrrolo[4,3,2-de]quinoline
Pyrroloquinoline
Quinoline-2-carboxylic acid
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
O-quinonimine
Quinonimine
Aryl ketone
Aralkylamine
Dicarboxylic acid or derivatives
Vinylogous amide
Heteroaromatic compound
Azomethine
Pyrrole
Secondary ketimine
Ketimine
Ketone
Cyclic ketone
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Enamine
Organic 1,3-dipolar compound
Carboxylic acid
Carboxylic acid derivative
Azacycle
Propargyl-type 1,3-dipolar organic compound
Amine
Organopnictogen compound
Imine
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.58	ALOGPS
logP	-4.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.79 m³·mol⁻¹	ChemAxon
Polarizability	57.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid (NP0148671)

MOL for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

3D MOL for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

3D SDF for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

3D-SDF for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

PDB for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

3D PDB for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

SMILES for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

INCHI for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

Structure for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)

3D Structure for NP0148671 (7-(3-{[7-(3-aminopropyl)-6-carboxy-11-oxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-trien-10-ylidene]amino}propyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3,8-triene-6-carboxylic acid)