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Showing NP-Card for 10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate (NP0331932)

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Record Information
Version2.0
Created at2023-10-08 12:00:52 UTC
Updated at2024-09-03 04:17:27 UTC
NP-MRD IDNP0331932
Natural Product DOIhttps://doi.org/10.57994/1041
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate
Description Based on a literature review very few articles have been published on 10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)


  Mrv2104 10082312002D          

 30 32  0  0  0  0            999 V2000
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   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  7  8  1  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
Download

3D MOL for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)

Download
3D SDF for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)

  Mrv2104 10082312002D          

 30 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
    8.6599   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024   -0.7293    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
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 16 17  1  0  0  0  0
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 17 21  1  0  0  0  0
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 16 23  2  0  0  0  0
  4 24  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(OCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C24H31NO5/c26-21-17-18(25-20-13-9-8-12-19(20)21)11-7-5-3-1-2-4-6-10-16-29-24(28)22-14-15-23(27)30-22/h8-9,12-13,17,22H,1-7,10-11,14-16H2,(H,25,26)

> <INCHI_KEY>
IRHWOFQBDVEUEX-UHFFFAOYNA-N

> <FORMULA>
C24H31NO5

> <MOLECULAR_WEIGHT>
413.514

> <EXACT_MASS>
413.220223102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1881815472942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
5.2983577870000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.387830038921383

> <JCHEM_PKA_STRONGEST_BASIC>
1.5353274400214287

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
116.74429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)
Download
PDB for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)
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  O   UNK     0      16.165  -3.088   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.671  -2.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.441  -4.102   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.411  -5.246   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.298  -1.361   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.667  -7.700   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      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
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   23                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   19                                                            
CONECT   23   16                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25    2                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

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3D PDB for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)
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SMILES for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)
O=C(OCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1)C1CCC(=O)O1
Download
INCHI for NP0331932 (10-(4-Oxo-1H-quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)
InChI=1/C24H31NO5/c26-21-17-18(25-20-13-9-8-12-19(20)21)11-7-5-3-1-2-4-6-10-16-29-24(28)22-14-15-23(27)30-22/h8-9,12-13,17,22H,1-7,10-11,14-16H2,(H,25,26)
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View in JSmol
Synonyms
ValueSource
10-(4-oxo-1H-Quinol-2-yl)decyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylic acidGenerator
Chemical FormulaC24H31NO5
Average Mass413.5140 Da
Monoisotopic Mass413.22022 Da
IUPAC Name10-(4-oxo-1,4-dihydroquinolin-2-yl)decyl 5-oxooxolane-2-carboxylate
Traditional Name10-(4-oxo-1H-quinolin-2-yl)decyl 5-oxooxolane-2-carboxylate
CAS Registry NumberNot Available
SMILES
O=C(OCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1)C1CCC(=O)O1
InChI Identifier
InChI=1/C24H31NO5/c26-21-17-18(25-20-13-9-8-12-19(20)21)11-7-5-3-1-2-4-6-10-16-29-24(28)22-14-15-23(27)30-22/h8-9,12-13,17,22H,1-7,10-11,14-16H2,(H,25,26)
InChI KeyIRHWOFQBDVEUEX-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.3ChemAxon
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.7 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity116.74 m³·mol⁻¹ChemAxon
Polarizability47.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available