NP-MRD: Showing NP-Card for methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate (NP0201115)

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Record Information

Version

2.0

Created at

2022-09-04 20:05:48 UTC

Updated at

2022-09-04 20:05:48 UTC

NP-MRD ID

NP0201115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

Description

Methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505072D          

 28 33  0  0  0  0            999 V2000
    7.0327   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -1.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -3.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -4.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -5.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -6.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -1.9039    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  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  1  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  8 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
   -3.5804   -3.0458    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -2.0922    2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -1.1953    1.2559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1684   -0.4111    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.7944    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    0.5104   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.1884   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    1.1721   -0.6488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0161    2.2088   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    3.3568   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    4.0797   -2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    3.6506   -3.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.5018   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.7830   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.6888   -0.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    0.4305   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -0.4592    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -1.1946    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.9753    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -1.7366    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.5906    1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -1.5530    0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -2.2580    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -0.0429   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    0.1367   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.4395    1.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2293    1.0718    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    1.4440    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5552   -3.1205    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -4.0811    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -2.7348    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.6800    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.4581    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.9316    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -1.0895    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.1823    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -0.3863   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    1.3751   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.4387   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.8241   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    3.7207   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    4.9768   -3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.1826   -3.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    2.1578   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -1.9123    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -1.5033    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -3.0010   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -2.7016    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -0.6926    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    1.2816    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.5961    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    2.5461    0.3841 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  6  1  0
  6  7  1  0
  8  7  1  6
  8 28  1  0
 28 27  1  0
 27 26  1  0
 26 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
 15 24  1  0
 24 25  2  0
 24 19  1  0
 19 18  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 26  3  1  0
 18 17  1  0
 28  5  1  0
  9 14  1  0
 16  8  1  0
  9  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 28 52  1  1
 27 50  1  0
 27 51  1  0
 26 49  1  1
 13 44  1  0
 12 43  1  0
 11 42  1  0
 10 41  1  0
 18 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END


  Mrv1533004161505072D          

 28 33  0  0  0  0            999 V2000
    7.0327   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -1.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -3.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -4.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -5.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -6.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -1.9039    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  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  1  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  8 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CN2CCC34C2CC1C1=C3N(C2=CC=CC=C42)C(=O)C(=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O3/c1-3-13-12-24-9-8-23-17-6-4-5-7-18(17)25-20(23)15(14(13)11-19(23)24)10-16(21(25)26)22(27)28-2/h4-7,10,13-14,19H,3,8-9,11-12H2,1-2H3

> <INCHI_KEY>
SISNJMQUMOSGQC-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O3

> <MOLECULAR_WEIGHT>
376.456

> <EXACT_MASS>
376.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38956139216589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.3447281543333345

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.171358824454117

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
107.2939

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.128  -3.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.102  -4.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.594  -4.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.150  -2.409   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.551  -2.040   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.165  -1.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.921  -2.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.376  -3.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.838  -3.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.811  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.514  -5.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.978  -6.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.520  -5.348   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.129  -6.046   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.133  -7.602   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.783  -8.342   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.439  -8.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.797  -7.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.382  -9.977   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.686 -10.796   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.021 -10.698   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.964 -12.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.030  -4.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.491  -4.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.677  -3.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.402  -2.298   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.941  -2.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.755  -3.554   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   28                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   14   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    8   23                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1,.0,.0,.0,]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylic acid	Generator
Methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylic acid	Generator

Chemical Formula

C₂₃H₂₄N₂O₃

Average Mass

376.4560 Da

Monoisotopic Mass

376.17869 Da

IUPAC Name

methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

Traditional Name

methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1CN2CCC34C2CC1C1=C3N(C2=CC=CC=C42)C(=O)C(=C1)C(=O)OC

InChI Identifier

InChI=1S/C23H24N2O3/c1-3-13-12-24-9-8-23-17-6-4-5-7-18(17)25-20(23)15(14(13)11-19(23)24)10-16(21(25)26)22(27)28-2/h4-7,10,13-14,19H,3,8-9,11-12H2,1-2H3

InChI Key

SISNJMQUMOSGQC-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Quinolone
Indolizidine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aralkylamine
Pyridinone
Piperidine
Pyridine
Benzenoid
N-alkylpyrrolidine
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Methyl ester
Amino acid or derivatives
Lactam
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Azacycle
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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	3.27	ALOGPS
logP	2.34	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.29 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	6	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

14442605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate (NP0201115)

MOL for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

3D MOL for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

3D SDF for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

3D-SDF for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

PDB for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

3D PDB for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

SMILES for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

INCHI for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

Structure for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)

3D Structure for NP0201115 (methyl 14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate)