NP-MRD: Showing NP-Card for 4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione (NP0304569)

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Record Information

Version

2.0

Created at

2022-09-10 19:45:29 UTC

Updated at

2022-09-10 19:45:30 UTC

NP-MRD ID

NP0304569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione

Description

4',4'-Dimethyl-1,3-dihydro-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecane]-3,8',13'-trione belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. 4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione is found in Penicillium brevicompactum and Penicillium griseofulvum. 4',4'-Dimethyl-1,3-dihydro-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecane]-3,8',13'-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512212D          

 27 32  0  0  0  0            999 V2000
    5.1890   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    1.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    3.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    2.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -0.0727    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
  2  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
  9 10  1  0  0  0  0
  6 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
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
   -0.8250   -1.5085    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -0.9749    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.1621   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.1435    0.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1175   -0.8133    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.2717    0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4779   -0.1579    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    0.1877   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.3280   -2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    0.5015   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.8353   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.9428   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    1.0450    0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4819    2.1705    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.5581    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.0893    1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.3185    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.0361    0.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5098    0.1646    1.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.5404    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.1982    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    1.4527   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    1.0552   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    0.4074   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.1412   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -0.5121   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -1.2836   -1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.8938    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.4041    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.7388    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -2.7336   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.8352    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -1.9449   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.2269    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -1.5759   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.2951    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    0.4588    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.2132    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.0766   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.6681   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.5197   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.2297   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.9327   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    2.5392    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    1.7694   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    2.0439    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.0565    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    1.5203    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7561    1.9612    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    1.2424   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    0.0854   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 18  2  1  0
 18 26  1  6
 13  4  1  0
 25 20  1  0
 10  6  1  0
 15  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  1
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 14 43  1  0
 14 44  1  0
M  END


  Mrv1533004241512212D          

 27 32  0  0  0  0            999 V2000
    5.1890   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    1.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    3.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    2.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -0.0727    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
  2  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
  9 10  1  0  0  0  0
  6 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
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0304569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC34CCCN3C(=O)C2(CC11NC2=CC=CC=C2C1=O)CC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O3/c1-19(2)15-10-21-8-5-9-24(21)18(27)20(15,11-16(21)25)12-22(19)17(26)13-6-3-4-7-14(13)23-22/h3-4,6-7,15,23H,5,8-12H2,1-2H3

> <INCHI_KEY>
YKFNOTOSNMPNBB-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O3

> <MOLECULAR_WEIGHT>
364.445

> <EXACT_MASS>
364.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29031387564546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4',4'-dimethyl-1,3-dihydro-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.762470853999999

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.947393768514388

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.129162893076726

> <JCHEM_PKA_STRONGEST_BASIC>
0.6825098155437219

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
101.1011

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',4'-dimethyl-1H-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione

> <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       9.686  -0.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.278   1.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.607   0.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.733   1.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.296   0.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.895   1.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.367   1.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.347   2.530   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.288   3.783   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.856   3.475   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.279   4.449   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.284   5.989   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.704   3.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.253   3.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.354   1.912   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.530   0.916   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.268   3.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.243   2.574   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.146   3.822   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.611   3.349   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.944   4.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.279   3.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.282   1.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.949   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.614   1.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.151   1.330   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.677  -0.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14   17                                             
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17    2   19   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₂O₃

Average Mass

364.4450 Da

Monoisotopic Mass

364.17869 Da

IUPAC Name

4',4'-dimethyl-1,3-dihydro-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione

Traditional Name

4',4'-dimethyl-1H-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione

CAS Registry Number

Not Available

SMILES

CC1(C)C2CC34CCCN3C(=O)C2(CC11NC2=CC=CC=C2C1=O)CC4=O

InChI Identifier

InChI=1S/C22H24N2O3/c1-19(2)15-10-21-8-5-9-24(21)18(27)20(15,11-16(21)25)12-22(19)17(26)13-6-3-4-7-14(13)23-22/h3-4,6-7,15,23H,5,8-12H2,1-2H3

InChI Key

YKFNOTOSNMPNBB-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
Penicillium brevicompactum	LOTUS Database	35616633
Penicillium griseofulvum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Azaspirodecane
Indole or derivatives
Dihydroindole
Indolizidine
Piperidinedione
Aryl ketone
Aryl alkyl ketone
Delta-lactam
Piperidinone
Secondary aliphatic/aromatic amine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Vinylogous amide
Pyrrolidine
Carboxamide group
Ketone
Lactam
Organoheterocyclic compound
Secondary amine
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Carbonyl group
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	3.26	ALOGPS
logP	2.76	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	0.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.1 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione (NP0304569)

MOL for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

3D MOL for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

3D SDF for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

3D-SDF for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

PDB for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

3D PDB for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

SMILES for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

INCHI for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

Structure for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)

3D Structure for NP0304569 (4',4'-dimethyl-1h-9'-azaspiro[indole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-3,8',13'-trione)