NP-MRD: Showing NP-Card for methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate (NP0197986)

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Record Information

Version

2.0

Created at

2022-09-04 16:21:14 UTC

Updated at

2022-09-04 16:21:14 UTC

NP-MRD ID

NP0197986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate

Description

Methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-trien-4-yl}-4-oxobutanoate belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. Methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-trien-4-yl}-4-oxobutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502112D          

 26 29  0  0  0  0            999 V2000
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    5.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    5.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    7.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    7.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    5.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.7816    2.4619    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    1.2575    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    0.1450    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    0.2201    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.0793   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.2109    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -2.1074    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -3.0046    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.2060   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.2436   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.5539   -1.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.4541   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.4971   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.3057   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.6550   -0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0555    0.0245    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    1.3674    1.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3504    2.2416    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    2.0653   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.3382   -1.3913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9262    1.4158   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.1081   -1.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0572   -0.4315   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.3786   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -2.3629    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -2.0495    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    2.8712    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    3.2038    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.3665    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -1.4265   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.8907   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -3.0824   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -2.5891    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -0.1275   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -2.0504    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.6041    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.1282    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    1.3486    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    2.9321    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    2.8939    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.6213    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    2.2267    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    3.0969   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    1.8829   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    2.4500   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    1.0375   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.6317   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -0.8176   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    0.5428   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574   -0.7880    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.9754   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -3.4043   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -2.4743    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -2.6456   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 17 16  1  0
 16 15  1  0
 15 26  1  1
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 15 13  1  0
 13 14  2  0
 14  9  1  0
 13 12  1  0
 22 20  1  0
 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 10 34  1  0
 21 45  1  0
 21 46  1  0
 20 44  1  6
 19 42  1  0
 19 43  1  0
 17 38  1  6
 18 39  1  0
 18 40  1  0
 18 41  1  0
 16 36  1  0
 16 37  1  0
 26 54  1  0
 25 52  1  0
 25 53  1  0
 24 50  1  0
 24 51  1  0
 23 48  1  0
 23 49  1  0
 22 47  1  6
 14 35  1  0
M  END


  Mrv1533004171502112D          

 26 29  0  0  0  0            999 V2000
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    5.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    5.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    7.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    7.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    5.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(=O)C1=CN=C2CC3CC(C)CC4(NCCCC34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O3/c1-13-8-14-10-18-17(21(11-13)16(14)4-3-7-23-21)9-15(12-22-18)19(24)5-6-20(25)26-2/h9,12-14,16,23H,3-8,10-11H2,1-2H3

> <INCHI_KEY>
AYWQLULMTJAHKZ-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O3

> <MOLECULAR_WEIGHT>
356.466

> <EXACT_MASS>
356.20999277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.828812627031816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9544553699999987

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.19921221228007

> <JCHEM_PKA_STRONGEST_BASIC>
9.144428433410667

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
98.77049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.780   8.819   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.155   9.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.925  10.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.526  12.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.193  13.230   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.394  14.757   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.705  12.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.935  11.498   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.271  10.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.069   8.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.388   8.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.594   9.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.368  10.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24   25                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   14   19                                                  
CONECT   25   19   12   26                                                  
CONECT   26   25    9                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0,.0,]heptadeca-2(7),3,5-trien-4-yl}-4-oxobutanoic acid	Generator
Methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-yl}-4-oxobutanoic acid	Generator

Chemical Formula

C₂₁H₂₈N₂O₃

Average Mass

356.4660 Da

Monoisotopic Mass

356.20999 Da

IUPAC Name

methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate

Traditional Name

methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)C1=CN=C2CC3CC(C)CC4(NCCCC34)C2=C1

InChI Identifier

InChI=1S/C21H28N2O3/c1-13-8-14-10-18-17(21(11-13)16(14)4-3-7-23-21)9-15(12-22-18)19(24)5-6-20(25)26-2/h9,12-14,16,23H,3-8,10-11H2,1-2H3

InChI Key

AYWQLULMTJAHKZ-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 phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Phenanthrolines

Sub Class

Not Available

Direct Parent

Phenanthrolines

Alternative Parents

Substituents

1,7-phenanthroline
Quinolidine
Gamma-keto acid
Aryl ketone
Aryl alkyl ketone
Fatty acid ester
Fatty acid methyl ester
Aralkylamine
Keto acid
Piperidine
Pyridine
Fatty acyl
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Ketone
Amino acid or derivatives
Monocarboxylic acid or derivatives
Azacycle
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	2.35	ALOGPS
logP	1.95	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.77 m³·mol⁻¹	ChemAxon
Polarizability	39.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate (NP0197986)

MOL for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

3D MOL for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

3D SDF for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

3D-SDF for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

PDB for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

3D PDB for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

SMILES for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

INCHI for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

Structure for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)

3D Structure for NP0197986 (methyl 4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-yl}-4-oxobutanoate)