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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:29:32 UTC

Update Date

2021-09-26 22:57:13 UTC

HMDB ID

HMDB0247488

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline

Description

4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline, also known as cfcor-325 or VRT-325, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112102292D          

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M  END

HMDB0247488
     RDKit          3D
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)qu...
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112102292D          

 36 40  0  0  0  0            999 V2000
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  2 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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247488

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C(C)C1=NC2=CC=CC=C2C(OC2CCCCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3

> <INCHI_KEY>
FJNFVCAHHFNREI-UHFFFAOYSA-N

> <FORMULA>
C27H34N4O4S

> <MOLECULAR_WEIGHT>
510.65

> <EXACT_MASS>
510.230076765

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34254212702652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(cyclohexyloxy)-2-{1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethyl}quinazoline

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.051027192000001

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.54854934630909

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
139.67319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(cyclohexyloxy)-2-{1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethyl}quinazoline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247488
     RDKit          3D
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)qu...
 70 74  0  0  0  0  0  0  0  0999 V2000
   10.6931   -0.1545    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561    0.6113    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    0.2769    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -0.8092    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120   -1.0767    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -0.2724   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -0.5935   -1.5582 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4130   -2.0977   -1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -0.2080   -3.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.2135   -0.8055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.0401    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.0617    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2986   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.9062    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -1.9459   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    0.0223    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -0.2146    0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    0.6150    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    0.4036    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -0.6974   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -0.1645   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.1575   -2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764   -2.4841   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4625   -2.2415    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.7316    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    1.7833    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    2.6371    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    3.7767    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    4.0260    2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    3.1751    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    2.0333    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    1.1561    1.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.4590   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.8448   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.8327   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270    1.1071   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748   -0.9219    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2825    0.4678    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720   -0.7018    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426   -1.4892    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -1.9522    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.0192    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7241    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -0.5173    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1310    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.4906    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -2.5333   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -2.6401   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -1.5105   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.1404   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089    0.5635   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.3540   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5873   -1.3541   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7749   -0.7693   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -3.0684   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -2.9984   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -3.1966    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603   -1.5577    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -2.5714    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103   -1.1920    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    2.3915    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    4.4481    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    4.9200    3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048    3.3274    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.4040   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.1102   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.9639   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.6853   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    1.4545   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048    1.9578   -1.0155 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 13 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 34 10  1  0
 32 16  1  0
 25 20  1  0
 31 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    3                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    2   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0247488
HETATM    1  C1  UNL     1      10.693  -0.154   1.753  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.056   0.611   0.775  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.792   0.277   0.263  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.067  -0.809   0.654  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.812  -1.077   0.103  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.240  -0.272  -0.855  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.664  -0.593  -1.558  1.00  0.00           S  
HETATM    8  O2  UNL     1       4.413  -2.098  -1.559  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.681  -0.208  -3.018  1.00  0.00           O  
HETATM   10  N1  UNL     1       3.401   0.214  -0.806  1.00  0.00           N  
HETATM   11  C6  UNL     1       3.130  -0.040   0.551  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.675   0.062   0.921  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.861  -0.299  -0.163  1.00  0.00           N  
HETATM   14  C8  UNL     1      -0.369  -0.906   0.159  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.784  -1.946  -0.861  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.490   0.022   0.481  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.769  -0.215   0.108  1.00  0.00           N  
HETATM   18  C11 UNL     1      -3.790   0.615   0.407  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.083   0.404   0.058  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.623  -0.697  -0.664  1.00  0.00           C  
HETATM   21  C13 UNL     1      -6.728  -0.164  -1.506  1.00  0.00           C  
HETATM   22  C14 UNL     1      -7.711  -1.158  -2.017  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.676  -2.484  -1.326  1.00  0.00           C  
HETATM   24  C16 UNL     1      -7.463  -2.242   0.134  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.085  -1.732   0.364  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.523   1.783   1.138  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.577   2.637   1.448  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.268   3.777   2.178  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.968   4.026   2.563  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.934   3.175   2.249  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.233   2.033   1.521  1.00  0.00           C  
HETATM   32  N4  UNL     1      -1.286   1.156   1.181  1.00  0.00           N  
HETATM   33  C24 UNL     1       0.991   0.459  -1.328  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.424   0.845  -1.595  1.00  0.00           C  
HETATM   35  C26 UNL     1       6.992   0.833  -1.246  1.00  0.00           C  
HETATM   36  C27 UNL     1       8.227   1.107  -0.712  1.00  0.00           C  
HETATM   37  H1  UNL     1      11.375  -0.922   1.299  1.00  0.00           H  
HETATM   38  H2  UNL     1      11.282   0.468   2.484  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.972  -0.702   2.379  1.00  0.00           H  
HETATM   40  H4  UNL     1       8.443  -1.489   1.399  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.267  -1.952   0.450  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.519  -1.019   0.887  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.656   0.724   1.202  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.448  -0.517   1.847  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.446   1.131   1.209  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.217  -1.491   1.108  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.603  -2.533  -0.398  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.043  -2.640  -1.029  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.193  -1.510  -1.791  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.819  -1.140  -1.278  1.00  0.00           H  
HETATM   51  H15 UNL     1      -7.309   0.564  -0.878  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.277   0.354  -2.387  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.587  -1.354  -3.108  1.00  0.00           H  
HETATM   54  H18 UNL     1      -8.775  -0.769  -1.939  1.00  0.00           H  
HETATM   55  H19 UNL     1      -6.845  -3.068  -1.774  1.00  0.00           H  
HETATM   56  H20 UNL     1      -8.655  -2.998  -1.523  1.00  0.00           H  
HETATM   57  H21 UNL     1      -7.587  -3.197   0.689  1.00  0.00           H  
HETATM   58  H22 UNL     1      -8.260  -1.558   0.514  1.00  0.00           H  
HETATM   59  H23 UNL     1      -5.377  -2.571   0.394  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.110  -1.192   1.354  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.548   2.391   1.116  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.064   4.448   2.425  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.706   4.920   3.136  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.905   3.327   2.522  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.415   1.404  -1.365  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.631  -0.110  -2.233  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.572   1.964  -1.467  1.00  0.00           H  
HETATM   68  H32 UNL     1       2.682   0.685  -2.674  1.00  0.00           H  
HETATM   69  H33 UNL     1       6.524   1.455  -2.005  1.00  0.00           H  
HETATM   70  H34 UNL     1       8.805   1.958  -1.015  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   35
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   34
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   33
CONECT   14   15   16   46
CONECT   15   47   48   49
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   19   26   26
CONECT   19   20
CONECT   20   21   25   50
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   59   60
CONECT   26   27   31
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   32
CONECT   33   34   65   66
CONECT   34   67   68
CONECT   35   36   36   69
CONECT   36   70
END

HMDB0247488
     RDKit          3D
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)qu...
 70 74  0  0  0  0  0  0  0  0999 V2000
   10.6931   -0.1545    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561    0.6113    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    0.2769    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -0.8092    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120   -1.0767    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1297   -0.0401    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.0617    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2986   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4898    0.0223    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6764   -2.4841   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5765    2.6371    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2328    2.0333    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    1.1561    1.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.4590   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.8448   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.8327   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270    1.1071   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748   -0.9219    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2825    0.4678    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720   -0.7018    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426   -1.4892    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -1.9522    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.0192    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7241    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -0.5173    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1310    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.4906    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -2.5333   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -2.6401   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -1.5105   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.1404   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089    0.5635   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.3540   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5873   -1.3541   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7749   -0.7693   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -3.0684   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -2.9984   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -3.1966    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603   -1.5577    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -2.5714    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103   -1.1920    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    2.3915    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    4.4481    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    4.9200    3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048    3.3274    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.4040   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.1102   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.9639   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.6853   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    1.4545   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048    1.9578   -1.0155 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulphonyl]piperazin-1-yl)ethyl)quinazoline	Generator
4-Cyclohexyloxy-2-(1-(4-(4-methoxy-benzenesulfonyl)piperazin-1-yl)ethyl)quinazoline	HMDB
CFcor-325	HMDB
VRT-325	MeSH

Chemical Formula

C₂₇H₃₄N₄O₄S

Average Molecular Weight

510.65

Monoisotopic Molecular Weight

510.230076765

IUPAC Name

4-(cyclohexyloxy)-2-{1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethyl}quinazoline

Traditional Name

4-(cyclohexyloxy)-2-{1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethyl}quinazoline

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C(C)C1=NC2=CC=CC=C2C(OC2CCCCC2)=N1

InChI Identifier

InChI=1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3

InChI Key

FJNFVCAHHFNREI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Benzenesulfonamide
Quinazoline
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Benzenoid
Piperazine
Pyrimidine
Organosulfonic acid amide
Heteroaromatic compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	5.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.67 m³·mol⁻¹	ChemAxon
Polarizability	56.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.837	30932474
DeepCCS	[M-H]-	217.441	30932474
DeepCCS	[M-2H]-	250.358	30932474
DeepCCS	[M+Na]+	225.749	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	219.2	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	202.4	32859911
AllCCS	[M+Na-2H]-	203.9	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline	COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C(C)C1=NC2=CC=CC=C2C(OC2CCCCC2)=N1	5754.0	Standard polar	33892256
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline	COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C(C)C1=NC2=CC=CC=C2C(OC2CCCCC2)=N1	4085.3	Standard non polar	33892256
4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline	COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C(C)C1=NC2=CC=CC=C2C(OC2CCCCC2)=N1	4311.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline 10V, Negative-QTOF	splash10-0a4i-0000290000-e31193d65d77a692fc71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline 20V, Negative-QTOF	splash10-0a4i-0010390000-25e530cf8576d7e30ef3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline 40V, Negative-QTOF	splash10-007a-0931200000-c6ed08760c9f3d39d351	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline 10V, Positive-QTOF	splash10-03di-0000390000-1db944b8b3b857c20a42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline 20V, Positive-QTOF	splash10-001i-9100220000-cecf28784ae70dd30c02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline 40V, Positive-QTOF	splash10-001i-9220200000-153a2b6e3a361a6c9a26	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10132079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11957831

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline (HMDB0247488)

MOL for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

3D MOL for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

3D SDF for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

3D-SDF for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

PDB for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

3D PDB for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

SMILES for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

INCHI for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

Structure for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

3D Structure for HMDB0247488 (4-(Cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra