NP-MRD: Showing NP-Card for (2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde (NP0179963)

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Record Information

Version

2.0

Created at

2022-09-03 18:14:57 UTC

Updated at

2022-09-03 18:14:57 UTC

NP-MRD ID

NP0179963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde

Description

TRYPTOQUIVALINE O belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on TRYPTOQUIVALINE O.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220142D          

 32 37  0  0  1  0            999 V2000
   -0.2056   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9536   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -4.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1549   -4.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -5.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -6.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -6.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -7.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -5.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -5.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8133   -2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 28  1  6  0  0  0
 12 29  1  0  0  0  0
 29  5  1  6  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -3.8066   -2.2382    2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -2.0843    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3073   -0.9333    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.9785    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.1367    0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    1.4686   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    2.4306   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    3.6813   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    3.9674   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    2.9914   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    1.7369   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.4849   -0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1321    0.8546    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.8295   -0.9294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2637    0.0803   -0.6659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -0.9613   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -1.6391   -1.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -1.2935   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -1.9371    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -1.5087    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178   -0.4378    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    0.1919    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.2233    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.4301    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.4167    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.2564   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.2036   -3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -0.2566   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.2853    0.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1564   -1.6912    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -2.6410    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -2.3300   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.2145    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.8571    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -2.6479    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -3.0029    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    2.2220   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    4.4540   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    4.9439   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    3.2546   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.1801    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.8717    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    1.8561   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -1.2553   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -2.7892   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -2.0167    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -0.0980    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.0268    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    0.0504    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -3.6998    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 30  1  0
 30 31  1  0
 31 32  2  0
 30 29  1  0
 29  5  1  0
  5  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  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
 14 26  1  0
 26 27  2  0
 26 28  1  0
  3  2  1  0
 11  6  1  0
 12 28  1  6
 12 29  1  0
 24 15  1  0
 23 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
 31 50  1  0
 29 49  1  1
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
M  END


  Mrv1652309032220142D          

 32 37  0  0  1  0            999 V2000
   -0.2056   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9536   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -4.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1549   -4.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -5.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -6.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -6.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -7.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -5.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -5.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8133   -2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 28  1  6  0  0  0
 12 29  1  0  0  0  0
 29  5  1  6  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0179963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N(C=O)[C@@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@@H](N2C=NC3=CC=CC=C3C2=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18N4O5/c1-13-19(29)27-17-9-5-3-7-15(17)23(22(27)26(13)12-28)10-18(21(31)32-23)25-11-24-16-8-4-2-6-14(16)20(25)30/h2-9,11-13,18,22H,10H2,1H3/t13-,18+,22+,23-/m0/s1

> <INCHI_KEY>
VTWNCGVXAGXDKJ-LJQJNQQPSA-N

> <FORMULA>
C23H18N4O5

> <MOLECULAR_WEIGHT>
430.42

> <EXACT_MASS>
430.127719696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.940203564331725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4'R,9S,9aR)-2-methyl-3,5'-dioxo-4'-(4-oxo-3,4-dihydroquinazolin-3-yl)-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde

> <JCHEM_LOGP>
1.1037581876666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.101903117119026

> <JCHEM_PKA_STRONGEST_BASIC>
2.687595307876196

> <JCHEM_POLAR_SURFACE_AREA>
99.58999999999999

> <JCHEM_REFRACTIVITY>
111.94599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4'R,9S,9aR)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde

> <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      -0.384  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.071  -2.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.335  -2.101   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.365  -0.561   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.562  -3.031   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.102  -3.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.155  -1.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.655  -2.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.102  -3.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.049  -4.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.549  -4.535   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.286  -5.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.513  -6.345   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.009  -7.800   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.889  -9.063   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.424  -8.932   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.304 -10.196   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.650 -11.590   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.531 -12.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.877 -14.248   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.342 -14.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.462 -13.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.116 -11.721   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.235 -10.457   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.701 -10.588   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.469  -7.769   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.539  -8.997   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.022  -6.296   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.058  -4.486   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.518  -4.455   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.589  -5.683   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.940  -5.492   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   28   29                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   12                                                       
CONECT   29   12    5   30                                                  
CONECT   30   29    2   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈N₄O₅

Average Mass

430.4200 Da

Monoisotopic Mass

430.12772 Da

IUPAC Name

(2S,4'R,9S,9aR)-2-methyl-3,5'-dioxo-4'-(4-oxo-3,4-dihydroquinazolin-3-yl)-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde

Traditional Name

(2S,4'R,9S,9aR)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

C[C@@H]1N(C=O)[C@@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@@H](N2C=NC3=CC=CC=C3C2=O)C(=O)O1

InChI Identifier

InChI=1S/C23H18N4O5/c1-13-19(29)27-17-9-5-3-7-15(17)23(22(27)26(13)12-28)10-18(21(31)32-23)25-11-24-16-8-4-2-6-14(16)20(25)30/h2-9,11-13,18,22H,10H2,1H3/t13-,18+,22+,23-/m0/s1

InChI Key

VTWNCGVXAGXDKJ-LJQJNQQPSA-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 alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Quinazoline
Indole or derivatives
Pyrimidone
Gamma butyrolactone
Imidazolidinone
Pyrimidine
Benzenoid
Imidazolidine
Oxolane
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary amine
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
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	1.1	ChemAxon
pKa (Strongest Acidic)	16.1	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	99.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	111.95 m³·mol⁻¹	ChemAxon
Polarizability	42.94 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

35003378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57407879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde (NP0179963)

MOL for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

3D MOL for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

3D SDF for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

3D-SDF for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

PDB for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

3D PDB for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

SMILES for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

INCHI for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

Structure for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)

3D Structure for NP0179963 ((2s,4'r,9s,9ar)-2-methyl-3,5'-dioxo-4'-(4-oxoquinazolin-3-yl)-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-1-carbaldehyde)