NP-MRD: Showing NP-Card for methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate (NP0256994)

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Record Information

Version

2.0

Created at

2022-09-07 21:59:49 UTC

Updated at

2022-09-07 21:59:49 UTC

NP-MRD ID

NP0256994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate

Description

Methyl 2-(methylamino)-5-{1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoate belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate is found in Justicia adhatoda. Methyl 2-(methylamino)-5-{1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516562D          

 25 28  0  0  0  0            999 V2000
    1.3855   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -5.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -6.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -5.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 16 25  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.1978    2.3897    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.4207    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.6530    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.8503    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.1533    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -0.7763    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -1.5770   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9164   -2.4833    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -2.8253    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.5394    0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.1589    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    0.2191   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    0.7290   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    2.0083   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    2.7782   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.2713   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    0.9701   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.4412   -0.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.7682   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.9703   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.2676   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.5522   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.4380   -2.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.0097   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572   -0.3357   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    3.2479    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    2.7440    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    1.8831    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    1.3263    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    1.5766    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    0.2970    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -2.2419   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -3.3762    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.9582    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -3.1243    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -3.6258    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.8519   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -1.2335    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    0.1208    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    2.4287   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    3.7889   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    2.8952   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -1.7103   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653   -0.2403   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384   -1.4049   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2796    0.2569   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 21  3  1  0
 19  7  1  0
 19 10  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
 20 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv1533004241516562D          

 25 28  0  0  0  0            999 V2000
    1.3855   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -5.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -6.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -5.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=C(C=C1C(=O)OC)C1CCN2CC3=CC=CC=C3N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3

> <INCHI_KEY>
UYHHGHQLVKQIQK-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O2

> <MOLECULAR_WEIGHT>
335.407

> <EXACT_MASS>
335.163376928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.03870107404613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(methylamino)-5-{1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.4094979789999993

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.510024406504385

> <JCHEM_PKA_STRONGEST_BASIC>
7.97285510055317

> <JCHEM_POLAR_SURFACE_AREA>
53.93

> <JCHEM_REFRACTIVITY>
101.74140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(methylamino)-5-{1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.586 -11.862   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.556 -10.717   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.032  -9.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.001  -8.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.477  -6.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.983  -6.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.014  -7.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.538  -8.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.568 -10.077   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.093 -11.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.075  -9.757   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.105 -10.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.258  -5.153   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   13   16                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

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Synonyms

Value	Source
Methyl 2-(methylamino)-5-{1h,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoic acid	Generator

Chemical Formula

C₂₀H₂₁N₃O₂

Average Mass

335.4070 Da

Monoisotopic Mass

335.16338 Da

IUPAC Name

methyl 2-(methylamino)-5-{1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoate

Traditional Name

methyl 2-(methylamino)-5-{1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl}benzoate

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C=C1C(=O)OC)C1CCN2CC3=CC=CC=C3N=C12

InChI Identifier

InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3

InChI Key

UYHHGHQLVKQIQK-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
Adhatoda vasica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Aminobenzoic acid or derivatives
Benzoate ester
Quinazoline
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Imidolactam
N-alkylpyrrolidine
Benzenoid
Methyl ester
Pyrrole
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Carboxylic acid amidine
Azacycle
Amidine
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen 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	3.22	ALOGPS
logP	3.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.51	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.74 m³·mol⁻¹	ChemAxon
Polarizability	37.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

5316460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate (NP0256994)

MOL for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

3D MOL for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

3D SDF for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

3D-SDF for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

PDB for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

3D PDB for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

SMILES for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

INCHI for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

Structure for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)

3D Structure for NP0256994 (methyl 2-(methylamino)-5-{1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-3-yl}benzoate)