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Showing metabocard for isoquinoline-1-carboxamide (HMDB0253684)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:29:15 UTC
Update Date2021-09-26 23:07:05 UTC
HMDB IDHMDB0253684
Secondary Accession NumbersNone
Metabolite Identification
Common Nameisoquinoline-1-carboxamide
Descriptionisoquinoline-1-carboxamide belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Based on a literature review very few articles have been published on isoquinoline-1-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoquinoline-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically isoquinoline-1-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253684 (isoquinoline-1-carboxamide)


  Mrv1652309112114292D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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  2  0  0  0  0
  1  6  1  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0253684 (isoquinoline-1-carboxamide)

HMDB0253684
     RDKit          3D
isoquinoline-1-carboxamide
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.2395    1.8284    1.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    0.6987    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.3759    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.1801   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.2523   -0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1056   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.9684   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.9019   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -0.7427   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.2960    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.1869    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.0640    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.0147    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    1.8299    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    2.7717    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.9627   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.6615   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.4840   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    0.4182    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    2.0049    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.7701    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0253684 (isoquinoline-1-carboxamide)


  Mrv1652309112114292D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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  2  0  0  0  0
  1  6  1  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253684

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=NC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O/c11-10(13)9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H2,11,13)

> <INCHI_KEY>
YZDXFUGIDTUCDA-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O

> <MOLECULAR_WEIGHT>
172.187

> <EXACT_MASS>
172.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.458912783560457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
isoquinoline-1-carboxamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.9815407656666668

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.849936708092642

> <JCHEM_PKA_STRONGEST_BASIC>
1.565043638546359

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
49.057700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoquinoline-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253684 (isoquinoline-1-carboxamide)

HMDB0253684
     RDKit          3D
isoquinoline-1-carboxamide
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.2395    1.8284    1.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    0.6987    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.3759    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.1801   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.2523   -0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1056   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.9684   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.9019   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -0.7427   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.2960    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.1869    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.0640    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.0147    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    1.8299    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    2.7717    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.9627   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.6615   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.4840   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    0.4182    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    2.0049    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.7701    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0253684 (isoquinoline-1-carboxamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0253684 (isoquinoline-1-carboxamide)

COMPND    HMDB0253684
HETATM    1  N1  UNL     1      -2.239   1.828   1.234  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.351   0.699   0.454  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.589   0.376   0.214  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.388  -0.180  -0.139  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.839  -1.252  -0.885  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.005  -2.106  -1.462  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.355  -1.968  -1.349  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.820  -0.902  -0.607  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.198  -0.743  -0.478  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.722   0.296   0.246  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.865   1.187   0.849  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.488   1.064   0.745  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.023   0.015   0.014  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.210   1.830   2.288  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.194   2.772   0.745  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.353  -2.963  -2.058  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.041  -2.661  -1.817  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.836  -1.484  -0.980  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.787   0.418   0.345  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.238   2.005   1.418  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.158   1.770   1.223  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3    4
CONECT    4    5    5   13
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   13
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
END
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SMILES for HMDB0253684 (isoquinoline-1-carboxamide)

NC(=O)C1=NC=CC2=CC=CC=C12
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INCHI for HMDB0253684 (isoquinoline-1-carboxamide)

InChI=1S/C10H8N2O/c11-10(13)9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H2,11,13)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8N2O
Average Molecular Weight172.187
Monoisotopic Molecular Weight172.063662886
IUPAC Nameisoquinoline-1-carboxamide
Traditional Nameisoquinoline-1-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=NC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H8N2O/c11-10(13)9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H2,11,13)
InChI KeyYZDXFUGIDTUCDA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Pyridine carboxylic acid or derivatives
  • 2-heteroaryl carboxamide
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.14ALOGPS
logP0.98ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.85ChemAxon
pKa (Strongest Basic)1.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.06 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-169.9630932474
DeepCCS[M+Na]+145.49830932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-136.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.2035 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.14 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1548.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid351.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid152.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid335.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid427.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)75.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid733.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid200.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1195.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate487.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA217.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
isoquinoline-1-carboxamideNC(=O)C1=NC=CC2=CC=CC=C122923.2Standard polar33892256
isoquinoline-1-carboxamideNC(=O)C1=NC=CC2=CC=CC=C121655.6Standard non polar33892256
isoquinoline-1-carboxamideNC(=O)C1=NC=CC2=CC=CC=C121765.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
isoquinoline-1-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC=CC2=CC=CC=C121839.6Semi standard non polar33892256
isoquinoline-1-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC=CC2=CC=CC=C121881.0Standard non polar33892256
isoquinoline-1-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=NC=CC2=CC=CC=C122650.7Standard polar33892256
isoquinoline-1-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=CC2=CC=CC=C12)[Si](C)(C)C1878.5Semi standard non polar33892256
isoquinoline-1-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=CC2=CC=CC=C12)[Si](C)(C)C2024.9Standard non polar33892256
isoquinoline-1-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=NC=CC2=CC=CC=C12)[Si](C)(C)C2401.4Standard polar33892256
isoquinoline-1-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC=CC2=CC=CC=C122082.7Semi standard non polar33892256
isoquinoline-1-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC=CC2=CC=CC=C122036.3Standard non polar33892256
isoquinoline-1-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=NC=CC2=CC=CC=C122764.9Standard polar33892256
isoquinoline-1-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2334.0Semi standard non polar33892256
isoquinoline-1-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2414.7Standard non polar33892256
isoquinoline-1-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2556.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - isoquinoline-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-1900000000-0ba7e16705c0f20f63b62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - isoquinoline-1-carboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isoquinoline-1-carboxamide 10V, Positive-QTOFsplash10-0a4i-0900000000-d1eef3cd359689125a402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isoquinoline-1-carboxamide 20V, Positive-QTOFsplash10-0a4i-0900000000-6f25ef0d064baf7d15552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isoquinoline-1-carboxamide 40V, Positive-QTOFsplash10-0a6r-0900000000-f2e3302d4bb33704251e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isoquinoline-1-carboxamide 10V, Negative-QTOFsplash10-00fr-0900000000-e36836f6b72a94a971422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isoquinoline-1-carboxamide 20V, Negative-QTOFsplash10-004i-0900000000-ab7ccc734ae03b00fe882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - isoquinoline-1-carboxamide 40V, Negative-QTOFsplash10-004i-0900000000-ab7ccc734ae03b00fe882021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID87840
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97319
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]