NP-MRD: Showing NP-Card for methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0253969)

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Record Information

Version

2.0

Created at

2022-09-07 17:59:52 UTC

Updated at

2022-09-07 17:59:53 UTC

NP-MRD ID

NP0253969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Description

Methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4,6,8-tetraene-1-carboxylate belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is found in Tabernaemontana divaricata. Based on a literature review very few articles have been published on methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219592D          

 26 30  0  0  0  0            999 V2000
   -1.3669   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    2.7282    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -4.8298   -1.3577   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946   -0.3811   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.3746   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3909   -0.4297    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.0247    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8538    1.4768    1.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    2.2663    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    1.4257   -0.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8832    0.7718   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -0.1809   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3225   -1.5970   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.1601   -1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -2.4625    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -3.8493    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.1629   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -0.3247   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    0.0423   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -0.1851   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    0.3197   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    1.0799    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    1.3018    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.7964    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.8686    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.6132    1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    2.1302    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.2255    2.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -2.1035   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -1.9061   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -0.8068   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    0.3747   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.8847   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.9514    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.5218    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -1.4786    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.5509    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    2.2925    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    3.2489    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    2.0782   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.6353   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.2466   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -4.2956    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -4.1226   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -4.2418   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.9259   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.7834   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    0.1539   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.4772    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    1.9004    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    2.4537    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.8568    2.8213 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
  8  3  1  0
 16 15  1  0
 10  5  1  0
 17 22  1  0
 25  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  4 33  1  0
  4 34  1  0
  5 35  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 24 49  1  0
 24 50  1  0
 21 48  1  0
 20 47  1  0
 19 46  1  0
 18 45  1  0
 16 44  1  0
M  END


  Mrv1652309072219592D          

 26 30  0  0  0  0            999 V2000
   -1.3669   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    2.7282    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0253969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2N3CC1CC2(C(=O)OC)C1=C(CC3=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-3-12-8-17-21(20(25)26-2)10-13(12)11-23(17)18(24)9-15-14-6-4-5-7-16(14)22-19(15)21/h4-7,12-13,17,22H,3,8-11H2,1-2H3

> <INCHI_KEY>
QGCCNDHQOLDQGR-UHFFFAOYSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.434

> <EXACT_MASS>
352.178692641

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58813871222226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_LOGP>
2.4890147990000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.208586968004397

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0944377396905058

> <JCHEM_POLAR_SURFACE_AREA>
62.4

> <JCHEM_REFRACTIVITY>
97.64099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.551  -1.698   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.971  -1.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052  -0.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.210   1.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397   1.150   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.991   2.662   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.481   1.204   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.627  -0.296   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.743  -1.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.950   0.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.444   2.070   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.840   3.689   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.922   2.531   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.983   1.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.554   0.559   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.565  -0.603   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.982  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.378  -0.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.639   0.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.504   1.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.108   2.418   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.847   1.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.346   1.879   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.655   3.326   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.129   3.776   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.994   5.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   15   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    6   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
Methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₄N₂O₃

Average Mass

352.4340 Da

Monoisotopic Mass

352.17869 Da

IUPAC Name

methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1CC2N3CC1CC2(C(=O)OC)C1=C(CC3=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C21H24N2O3/c1-3-12-8-17-21(20(25)26-2)10-13(12)11-23(17)18(24)9-15-14-6-4-5-7-16(14)22-19(15)21/h4-7,12-13,17,22H,3,8-11H2,1-2H3

InChI Key

QGCCNDHQOLDQGR-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
Ervatamia coronaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Pyrroloazepine
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Azepine
Piperidine
Benzenoid
Heteroaromatic compound
Methyl ester
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen 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	2.49	ChemAxon
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.64 m³·mol⁻¹	ChemAxon
Polarizability	38.59 Å³	ChemAxon
Number of Rings	5	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

162960474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0253969)

MOL for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D MOL for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D SDF for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D-SDF for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

PDB for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D PDB for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

SMILES for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

INCHI for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

Structure for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D Structure for NP0253969 (methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)