NP-MRD: Showing NP-Card for 10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one (NP0168390)

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Record Information

Version

2.0

Created at

2022-09-03 04:11:47 UTC

Updated at

2022-09-03 04:11:47 UTC

NP-MRD ID

NP0168390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one

Description

38750-10-6 Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on 38750-10-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206112D          

 30 35  0  0  0  0            999 V2000
    7.6594    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770    2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    3.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    2.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.7305    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
M  END

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
   -4.3200    3.5428   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    2.3815   -1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    1.7753   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    2.2710   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    1.6286   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    2.0845   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    3.1067   -2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.3784   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.2843   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.1774    0.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    0.4949   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -0.0097    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    0.6302   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.1328    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.0042    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.9524    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523   -0.6714    2.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -1.6691    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.2074    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.4837   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -1.5940    0.7381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -1.9079    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -2.9098    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007   -2.9757    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.0075    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -0.9985   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.9709    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -0.0633   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.1197   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.8712   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.1973   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082    4.0016   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    4.2940   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    3.1521   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -1.4236    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -1.9898   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536   -2.9393    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.5987    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -0.2795    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    0.1103    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.5543    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -1.6944    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -2.1145    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -3.6578    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8277   -3.7730    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093   -2.0664    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -0.2705   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.7752   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.8336   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    2.9365   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.9624   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8 30  1  0
 30 29  1  0
 29 28  1  0
 28 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 12 13  1  0
  5 11  1  0
 20  9  1  0
 27 22  1  0
 27 28  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 30 50  1  0
 30 51  1  0
 29 48  1  0
 29 49  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
  4 34  1  0
M  END


  Mrv1652309032206112D          

 30 35  0  0  0  0            999 V2000
    7.6594    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770    2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    3.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    2.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.7305    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(C)(C)C=CC2=C2N=C3N(CCC4=C3NC3=CC=CC=C43)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N3O3/c1-24(2)10-8-15-19-16(12-18(29-3)21(15)30-24)23(28)27-11-9-14-13-6-4-5-7-17(13)25-20(14)22(27)26-19/h4-8,10,12,25H,9,11H2,1-3H3

> <INCHI_KEY>
RJZJYBABALQRLI-UHFFFAOYSA-N

> <FORMULA>
C24H21N3O3

> <MOLECULAR_WEIGHT>
399.45

> <EXACT_MASS>
399.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.433394200821624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.6528947646666654

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.439171201374517

> <JCHEM_PKA_STRONGEST_BASIC>
1.7685476109051133

> <JCHEM_POLAR_SURFACE_AREA>
66.91999999999999

> <JCHEM_REFRACTIVITY>
118.08730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      14.298   3.647   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.024   4.512   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.637   3.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.363   4.707   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.977   4.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.703   4.902   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.816   6.438   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.317   4.232   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.204   2.696   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.478   1.830   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.865   2.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.138   1.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.525   2.306   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.799   1.441   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.686  -0.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.218   0.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.106  -1.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.300  -0.766   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.026   0.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.818   2.025   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.389   0.546   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.849   0.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.856  -0.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.340  -0.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   1.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.812   2.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.327   1.946   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.544   2.891   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.657   4.426   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.043   5.097   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   12                                                       
CONECT   20    9   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    8                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁N₃O₃

Average Mass

399.4500 Da

Monoisotopic Mass

399.15829 Da

IUPAC Name

10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one

Traditional Name

10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C)(C)C=CC2=C2N=C3N(CCC4=C3NC3=CC=CC=C43)C(=O)C2=C1

InChI Identifier

InChI=1S/C24H21N3O3/c1-24(2)10-8-15-19-16(12-18(29-3)21(15)30-24)23(28)27-11-9-14-13-6-4-5-7-17(13)25-20(14)22(27)26-19/h4-8,10,12,25H,9,11H2,1-3H3

InChI Key

RJZJYBABALQRLI-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
2,2-dimethyl-1-benzopyran
Benzopyran
3-alkylindole
1-benzopyran
Quinazoline
Pyridopyrimidine
Indole
Anisole
Phenol ether
Alkyl aryl ether
Pyrimidone
Pyridine
Benzenoid
Pyrimidine
Pyrrole
Heteroaromatic compound
Lactam
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.12	ALOGPS
logP	3.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	1.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	44.43 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

10392165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21769551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one (NP0168390)

MOL for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

3D MOL for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

3D SDF for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

3D-SDF for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

PDB for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

3D PDB for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

SMILES for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

INCHI for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

Structure for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)

3D Structure for NP0168390 (10-methoxy-7,7-dimethyl-8-oxa-2,14,24-triazahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-1,3,5,9,11,17(25),18,20,22-nonaen-13-one)