NP-MRD: Showing NP-Card for 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione (NP0287049)

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Record Information

Version

2.0

Created at

2022-09-09 15:55:30 UTC

Updated at

2022-09-09 15:55:30 UTC

NP-MRD ID

NP0287049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione

Description

5-Chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review very few articles have been published on 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217552D          

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M  END

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  Mrv1652309092217552D          

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 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)O)=C3C2=CN1CCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C27H34ClNO7/c1-6-15(2)7-8-18-13-19-20(14-29(18)9-11-35-12-10-30)22-21(24(32)16(3)17(4)31)26(34)36-27(22,5)25(33)23(19)28/h7-8,13-17,30-31H,6,9-12H2,1-5H3

> <INCHI_KEY>
AYQSXCMMEWRPBK-UHFFFAOYSA-N

> <FORMULA>
C27H34ClNO7

> <MOLECULAR_WEIGHT>
520.02

> <EXACT_MASS>
519.2023801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.03128737213368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione

> <JCHEM_LOGP>
2.733799033999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.400892406210676

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.799439616644047

> <JCHEM_PKA_STRONGEST_BASIC>
3.8123661495515075

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
141.0205

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -0.000  -7.700   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.741  -4.476   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.478  -2.820   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.852  -1.413   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.622  -0.079   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.320  -1.574   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.710  -0.429   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.217  -0.749   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.234   1.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.272   1.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.265   2.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.789   3.644   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.771   1.860   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   27                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   14   28                                                  
CONECT   28   27    9   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    7   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄ClNO₇

Average Mass

520.0200 Da

Monoisotopic Mass

519.20238 Da

IUPAC Name

5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione

Traditional Name

5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione

CAS Registry Number

Not Available

SMILES

CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)O)=C3C2=CN1CCOCCO

InChI Identifier

InChI=1S/C27H34ClNO7/c1-6-15(2)7-8-18-13-19-20(14-29(18)9-11-35-12-10-30)22-21(24(32)16(3)17(4)31)26(34)36-27(22,5)25(33)23(19)28/h7-8,13-17,30-31H,6,9-12H2,1-5H3

InChI Key

AYQSXCMMEWRPBK-UHFFFAOYSA-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 isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Tetrahydroisoquinoline
Cyclohexenone
Alpha-acyloxy ketone
Dihydropyridine
2-furanone
Beta-hydroxy ketone
Alpha-haloketone
Alpha-chloroketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Allylamine
Oxacycle
Azacycle
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Ether
Enamine
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.73	ChemAxon
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	141.02 m³·mol⁻¹	ChemAxon
Polarizability	56.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162815343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione (NP0287049)

MOL for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D MOL for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D SDF for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D-SDF for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

PDB for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D PDB for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

SMILES for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

INCHI for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

Structure for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D Structure for NP0287049 (5-chloro-9-(3-hydroxy-2-methylbutanoyl)-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)