NP-MRD: Showing NP-Card for 2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid (NP0221027)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 22:30:00 UTC

Updated at

2022-09-05 22:30:00 UTC

NP-MRD ID

NP0221027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid

Description

2-({1,9,17-Triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]Tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-yl}amino)benzoic acid belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on 2-({1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]Tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-yl}amino)benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200302D          

 34 40  0  0  0  0            999 V2000
    3.8512   -5.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -4.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -4.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -5.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -3.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -1.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918   -2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 19 34  1  0  0  0  0
M  END

     RDKit          3D

 56 62  0  0  0  0  0  0  0  0999 V2000
    3.1196   -2.0481   -1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -1.4395   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -1.9169   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.3119   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    0.2584   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923    1.3377    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    1.8940    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.3340    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.2517   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -0.2287   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.2911    0.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6106   -0.3701    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -0.8086    2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.4801    3.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.7016    4.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.2583    3.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.5996    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.2030    1.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.0965    0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5733    1.6187   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    2.7618   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    3.3587   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    2.8356   -1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.7055   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    1.1261   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -0.0497    0.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.8787    0.9344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3958   -1.2380   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -2.1133   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -2.4094   -2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.7989   -2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.9002   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -0.6328   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.2305   -0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -1.5693   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091   -0.1665   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    1.7329    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.7460    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    1.8536    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.0608   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.3262    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -0.6958    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -1.8488    4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.2256    5.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.4094    3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    1.8009    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    3.2180   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    4.2427   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    3.3273   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    1.2634   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.2719    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -1.7996    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -2.5725   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -3.1221   -3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.0767   -3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.4050   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 34  1  0
 34 19  1  0
 19 18  1  0
 18 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
  9  4  1  0
 12 11  1  0
 33 34  1  0
 12 17  1  0
 20 19  1  0
 33 28  1  0
 20 25  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  1
 19 46  1  1
 27 52  1  1
 26 51  1  0
 24 50  1  0
 23 49  1  0
 22 48  1  0
 21 47  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 16 45  1  0
 15 44  1  0
 14 43  1  0
 13 42  1  0
M  END


  Mrv1652309062200302D          

 34 40  0  0  0  0            999 V2000
    3.8512   -5.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -4.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -4.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -5.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -3.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -1.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918   -2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC=CC=C1NC1N2C3N(C(NC4=CC=CC=C34)C3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H22N4O2/c33-28(34)18-10-2-6-14-22(18)30-26-20-12-4-8-16-24(20)31-25-19-11-3-7-15-23(19)32(26)27(31)17-9-1-5-13-21(17)29-25/h1-16,25-27,29-30H,(H,33,34)

> <INCHI_KEY>
RTBWNVRYMUXIBS-UHFFFAOYSA-N

> <FORMULA>
C28H22N4O2

> <MOLECULAR_WEIGHT>
446.51

> <EXACT_MASS>
446.174275964

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.90153179806032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1,9,17-triazahexacyclo[14.8.0.0^{2,7}.0^{8,17}.0^{10,15}.0^{18,23}]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-yl}amino)benzoic acid

> <JCHEM_LOGP>
7.078951429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.660150719462916

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5314739737278495

> <JCHEM_PKA_STRONGEST_BASIC>
0.5719851359234853

> <JCHEM_POLAR_SURFACE_AREA>
67.83999999999999

> <JCHEM_REFRACTIVITY>
134.70260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{1,9,17-triazahexacyclo[14.8.0.0^{2,7}.0^{8,17}.0^{10,15}.0^{18,23}]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       7.189 -10.754   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.086  -9.218   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.365  -8.360   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.704  -8.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.425  -9.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.042  -8.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.940  -7.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.219  -6.323   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.601  -7.002   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.880  -6.145   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.777  -4.608   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.388  -3.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.020  -4.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.724  -3.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.797  -2.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.165  -1.500   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.461  -2.333   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.919  -1.440   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.796  -0.947   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.715   0.572   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.191   0.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.490   2.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.952   2.299   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.115   1.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.815  -0.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.353  -0.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.387  -2.177   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.052  -3.695   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.585  -3.371   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.625  -4.507   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.128  -4.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.592  -2.706   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.552  -1.570   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.048  -1.903   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   18   28                                                  
CONECT   28   27   11   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   19                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-({1,9,17-triazahexacyclo[14.8.0.0,.0,.0,.0,]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-yl}amino)benzoate	Generator

Chemical Formula

C₂₈H₂₂N₄O₂

Average Mass

446.5100 Da

Monoisotopic Mass

446.17428 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1NC1N2C3N(C(NC4=CC=CC=C34)C3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C28H22N4O2/c33-28(34)18-10-2-6-14-22(18)30-26-20-12-4-8-16-24(20)31-25-19-11-3-7-15-23(19)32(26)27(31)17-9-1-5-13-21(17)29-25/h1-16,25-27,29-30H,(H,33,34)

InChI Key

RTBWNVRYMUXIBS-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Benzoic acid
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Benzoyl
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Amino acid
Amino acid or derivatives
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	7.08	ChemAxon
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Hydrogen Acceptor Count	6	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

162816337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid (NP0221027)

MOL for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

3D MOL for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

3D SDF for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

3D-SDF for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

PDB for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

3D PDB for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

SMILES for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

INCHI for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

Structure for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)

3D Structure for NP0221027 (2-{1,9,17-triazahexacyclo[14.8.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0¹⁸,²³]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino}benzoic acid)