NP-MRD: Showing NP-Card for 10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate (NP0331945)

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Record Information

Version

1.0

Created at

2023-10-08 12:03:07 UTC

Updated at

2024-04-19 09:25:56 UTC

NP-MRD ID

NP0331945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10082312032D          

 31 32  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
 10 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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
 16 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END


  Mrv2104 10082312032D          

 31 32  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
 10 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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
 16 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(=O)CCC(=O)OCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1/C25H35NO5/c1-19(27)23(28)15-16-25(30)31-17-11-7-5-3-2-4-6-8-12-20-18-24(29)21-13-9-10-14-22(21)26-20/h9-10,13-14,18-19,27H,2-8,11-12,15-17H2,1H3,(H,26,29)

> <INCHI_KEY>
LVOYICHEUWEEOB-UHFFFAOYNA-N

> <FORMULA>
C25H35NO5

> <MOLECULAR_WEIGHT>
429.557

> <EXACT_MASS>
429.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.404537044186014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(4-oxo-1,4-dihydroquinolin-2-yl)decyl 5-hydroxy-4-oxohexanoate

> <JCHEM_LOGP>
5.141525636999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.396812804392813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.705310288355603

> <JCHEM_PKA_STRONGEST_BASIC>
1.5353274400214287

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
123.89049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-(4-oxo-1H-quinolin-2-yl)decyl 5-hydroxy-4-oxohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-23         0                                  
HETATM    1  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   16                                                            
CONECT   25    4   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26    2                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₅NO₅

Average Mass

429.5570 Da

Monoisotopic Mass

429.25152 Da

IUPAC Name

10-(4-oxo-1,4-dihydroquinolin-2-yl)decyl 5-hydroxy-4-oxohexanoate

Traditional Name

10-(4-oxo-1H-quinolin-2-yl)decyl 5-hydroxy-4-oxohexanoate

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)CCC(=O)OCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1/C25H35NO5/c1-19(27)23(28)15-16-25(30)31-17-11-7-5-3-2-4-6-8-12-20-18-24(29)21-13-9-10-14-22(21)26-20/h9-10,13-14,18-19,27H,2-8,11-12,15-17H2,1H3,(H,26,29)

InChI Key

LVOYICHEUWEEOB-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.14	ChemAxon
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.7 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	123.89 m³·mol⁻¹	ChemAxon
Polarizability	50.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate (NP0331945)

MOL for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

3D MOL for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

3D SDF for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

3D-SDF for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

PDB for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

3D PDB for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

SMILES for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

INCHI for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

Structure for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)

3D Structure for NP0331945 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-hydroxy-4-oxohexanoate)