NP-MRD: Showing NP-Card for 5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione (NP0251811)

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Record Information

Version

2.0

Created at

2022-09-07 15:07:03 UTC

Updated at

2022-09-07 15:07:03 UTC

NP-MRD ID

NP0251811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione

Description

5-Chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-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-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-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


  Mrv1652309072217072D          

 32 34  0  0  0  0            999 V2000
    0.1573    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   -3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -4.0649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5229    1.4967   -3.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.9492   -2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    0.4611   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828    0.5637   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -0.0312   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.0836   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -0.6213    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9990   -0.7527    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.2869    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    0.3866    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.5301   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.8315    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    3.7883   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.6614    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.6690    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.1622   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -0.1603   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3172    0.8056    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.1527   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -1.1072   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -1.7438    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.8680    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.8629    2.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -4.1704    2.8406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.8737    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -3.9454    2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.5194    2.8025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0708   -0.7961    3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.5438    2.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -1.0183    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6912   -0.3378   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.1560    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9647    1.4311   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    3.1152    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    2.8673    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    3.3426   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -1.6189    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    1.1278   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.1703   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.5184    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    1.8614    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    0.7554   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    0.8746   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -0.5137   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -1.5832   -3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.8881   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.5033   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -2.5583    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0150   -0.6590    3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    0.1659    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
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M  END


  Mrv1652309072217072D          

 32 34  0  0  0  0            999 V2000
    0.1573    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6577   -4.0649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5476   -3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0251811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)=CC)=C3C2=CN1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3

> <INCHI_KEY>
ZWHHMQBLGKFXFB-UHFFFAOYSA-N

> <FORMULA>
C25H28ClNO5

> <MOLECULAR_WEIGHT>
457.95

> <EXACT_MASS>
457.1656007

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.198987409657015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.9399270399999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.56585731456066

> <JCHEM_PKA_STRONGEST_BASIC>
3.6914671711883194

> <JCHEM_POLAR_SURFACE_AREA>
83.91

> <JCHEM_REFRACTIVITY>
129.26039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione

> <JCHEM_VEBER_RULE>
0

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HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.294   2.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.405   1.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.038   0.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.441  -0.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.150  -0.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.629  -0.415   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.783  -2.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.777  -3.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.316  -3.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.128  -2.256   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.667  -2.304   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.478  -0.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.750   0.362   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.561   1.671   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.395  -3.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.934  -3.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.662  -5.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.201  -5.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.013  -3.805   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.929  -6.471   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.469  -6.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.584  -4.970   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.044  -4.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.233  -6.231   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       4.961  -7.588   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       2.694  -6.183   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.883  -7.492   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.966  -4.826   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.022  -6.043   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.470  -4.459   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.357  -2.923   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.952  -2.111   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22    9   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    8   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    7   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈ClNO₅

Average Mass

457.9500 Da

Monoisotopic Mass

457.16560 Da

IUPAC Name

5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione

Traditional Name

5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-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)=CC)=C3C2=CN1CCO

InChI Identifier

InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3

InChI Key

ZWHHMQBLGKFXFB-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
Alpha-acyloxy ketone
Pyridine
Alpha-branched alpha,beta-unsaturated-ketone
2-furanone
Alpha-haloketone
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Enone
Heteroaromatic compound
Acryloyl-group
Alpha-chloroketone
Alpha,beta-unsaturated ketone
Lactone
Ketone
Carboxylic acid ester
Alkanolamine
Carboxylic acid derivative
Oxacycle
Azacycle
Vinyl halide
Monocarboxylic acid or derivatives
Vinyl chloride
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	3.94	ChemAxon
pKa (Strongest Acidic)	15.57	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.26 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78134857

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-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione (NP0251811)

MOL for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D MOL for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D SDF for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D-SDF for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

PDB for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D PDB for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

SMILES for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

INCHI for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

Structure for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)

3D Structure for NP0251811 (5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)furo[2,3-h]isoquinoline-6,8-dione)