NP-MRD: Showing NP-Card for 8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate (NP0331934)

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Record Information

Version

1.0

Created at

2023-10-08 12:01:19 UTC

Updated at

2024-04-19 09:25:53 UTC

NP-MRD ID

NP0331934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10082312012D          

 28 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 O   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
    8.5737   -1.6500    0.0000 O   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
   10.0026   -1.6500    0.0000 C   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
    0.0000   -4.1250    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
   -0.7145   -5.3625    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
   -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
  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END


  Mrv2104 10082312012D          

 28 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 O   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
    8.5737   -1.6500    0.0000 O   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
   10.0026   -1.6500    0.0000 C   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
    0.0000   -4.1250    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
   -0.7145   -5.3625    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
   -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
  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)C(=O)OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1/C23H33NO4/c1-17(2)15-22(26)23(27)28-14-10-6-4-3-5-7-11-18-16-21(25)19-12-8-9-13-20(19)24-18/h8-9,12-13,16-17,22,26H,3-7,10-11,14-15H2,1-2H3,(H,24,25)

> <INCHI_KEY>
DCLNKONQDBOZNQ-UHFFFAOYNA-N

> <FORMULA>
C23H33NO4

> <MOLECULAR_WEIGHT>
387.52

> <EXACT_MASS>
387.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.85169040144265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(4-oxo-1,4-dihydroquinolin-2-yl)octyl 2-hydroxy-4-methylpentanoate

> <JCHEM_LOGP>
5.352010193666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.388718294237497

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698139491380982

> <JCHEM_PKA_STRONGEST_BASIC>
1.5353274400214278

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
113.9177

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-(4-oxo-1H-quinolin-2-yl)octyl 2-hydroxy-4-methylpentanoate

> <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      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -9.240   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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
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   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23    2                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃NO₄

Average Mass

387.5200 Da

Monoisotopic Mass

387.24096 Da

IUPAC Name

8-(4-oxo-1,4-dihydroquinolin-2-yl)octyl 2-hydroxy-4-methylpentanoate

Traditional Name

8-(4-oxo-1H-quinolin-2-yl)octyl 2-hydroxy-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)C(=O)OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1/C23H33NO4/c1-17(2)15-22(26)23(27)28-14-10-6-4-3-5-7-11-18-16-21(25)19-12-8-9-13-20(19)24-18/h8-9,12-13,16-17,22,26H,3-7,10-11,14-15H2,1-2H3,(H,24,25)

InChI Key

DCLNKONQDBOZNQ-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	5.35	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	113.92 m³·mol⁻¹	ChemAxon
Polarizability	45.85 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 8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate (NP0331934)

MOL for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

3D MOL for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

3D SDF for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

3D-SDF for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

PDB for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

3D PDB for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

SMILES for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

INCHI for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

Structure for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)

3D Structure for NP0331934 (8-(4-Oxo-1H-quinol-2-yl)octyl 2-hydroxy-4-methylvalerate)