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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:48 UTC

Update Date

2021-09-26 23:01:08 UTC

HMDB ID

HMDB0249964

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-

Description

Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. Based on a literature review very few articles have been published on Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258149
     RDKit          3D
(4S)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3191   -2.2385   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.0034    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.6286    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.0670    0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.4029    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.2584    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    3.6165    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.4971    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.6353   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.0438   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -3.2014   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -3.0311   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.8015   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.0135   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.2716    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.8472    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    2.1784    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    2.9079    1.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.7787    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.0528    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.1993   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.5834    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -2.1209   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.4816   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.2852   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.1601    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -2.8173    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.5859    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.0024    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3246    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.0043    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.9206    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    2.4569   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    3.8236    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    3.5041    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    4.4331    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.9474    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.4720   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.5841   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -4.1113   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -3.7059   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.4439   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.8492    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    3.9518    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    2.4298    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.3557   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.9931    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 19  2  0
 16 20  2  0
 20 21  1  0
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 22  8  1  0
 21 10  1  0
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  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
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  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
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 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
M  END

  Mrv1652309112108562D          

 22 24  0  0  0  0            999 V2000
    2.7178   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -7.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -6.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -7.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -6.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -7.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -5.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249964

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C1CC2=CNC3=C2C(C1)=C(C=C3)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O/c1-3-7-21(8-4-2)13-9-12-11-20-16-6-5-14(18(19)22)15(10-13)17(12)16/h5-6,11,13,20H,3-4,7-10H2,1-2H3,(H2,19,22)

> <INCHI_KEY>
YTOJFUORFUYGSV-UHFFFAOYSA-N

> <FORMULA>
C18H25N3O

> <MOLECULAR_WEIGHT>
299.418

> <EXACT_MASS>
299.199762437

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2390567629625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dipropylamino)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-9-carboxamide

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.0110223509999994

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.615081567446246

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.679507426889995

> <JCHEM_PKA_STRONGEST_BASIC>
10.33457557752754

> <JCHEM_POLAR_SURFACE_AREA>
62.120000000000005

> <JCHEM_REFRACTIVITY>
91.04559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(dipropylamino)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-9-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258149
     RDKit          3D
(4S)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3191   -2.2385   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.0034    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.6286    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.0670    0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.4029    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.2584    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    3.6165    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.4971    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.6353   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.0438   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -3.2014   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -3.0311   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.8015   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.0135   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.2716    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.8472    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    2.1784    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    2.9079    1.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.7787    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.0528    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.1993   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.5834    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -2.1209   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.4816   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.2852   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.1601    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -2.8173    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.5859    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.0024    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3246    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.0043    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.9206    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    2.4569   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    3.8236    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    3.5041    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    4.4331    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.9474    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.4720   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.5841   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -4.1113   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -3.7059   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.4439   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.8492    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    3.9518    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    2.4298    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.3557   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.9931    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
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 17 19  2  0
 16 20  2  0
 20 21  1  0
 20 22  1  0
 22  8  1  0
 21 10  1  0
 21 13  2  0
  1 23  1  0
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  1 25  1  0
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  3 28  1  0
  3 29  1  0
  5 30  1  0
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  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
M  END

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       5.073  -4.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.407  -5.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.407  -6.558   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.741  -7.328   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.074  -6.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.074  -5.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.408  -4.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.741  -8.868   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.074  -9.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.074 -11.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.219 -12.209   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.592 -13.616   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.061 -13.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.741 -11.948   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.407 -11.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.131 -12.503   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.452 -14.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.916 -14.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.651 -12.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.544 -13.150   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.277 -10.586   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.407  -9.638   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15    8                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0249964
HETATM    1  C1  UNL     1      -4.727   1.591  -1.980  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.641   1.627  -0.925  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.496   0.752  -1.327  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.421   0.719  -0.392  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.649   0.108   0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.850  -1.406   0.723  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.103  -1.982   2.123  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.120   0.806  -0.959  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.132  -0.375  -1.822  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.301  -1.188  -1.437  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.755  -2.407  -1.909  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.898  -2.723  -1.212  1.00  0.00           N  
HETATM   13  C11 UNL     1       3.155  -1.741  -0.334  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.118  -1.441   0.637  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.039  -0.277   1.368  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.992   0.642   1.162  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.013   1.822   1.978  1.00  0.00           C  
HETATM   18  N3  UNL     1       3.993   1.978   2.985  1.00  0.00           N  
HETATM   19  O1  UNL     1       2.174   2.721   1.816  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.035   0.351   0.203  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.181  -0.815  -0.477  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.920   1.286  -0.031  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.477   2.277  -2.813  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.696   1.946  -1.559  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.921   0.548  -2.336  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.359   2.694  -0.815  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.132   1.301   0.014  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.109   1.099  -2.301  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.885  -0.275  -1.477  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.647   0.480   1.225  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.925   0.355   1.594  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.681  -1.611   0.049  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.960  -1.936   0.358  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.422  -3.021   1.992  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.112  -1.956   2.645  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.878  -1.376   2.630  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.239   1.671  -1.708  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.740  -1.063  -1.848  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.307  -0.115  -2.911  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.374  -3.068  -2.667  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.486  -3.570  -1.322  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.923  -2.178   0.773  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.814  -0.109   2.099  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.662   2.106   3.968  1.00  0.00           H  
HETATM   45  H23 UNL     1       5.026   1.970   2.791  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.472   1.532   0.947  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.423   2.254  -0.344  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5    8
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7   34   35   36
CONECT    8    9   22   37
CONECT    9   10   38   39
CONECT   10   11   11   21
CONECT   11   12   40
CONECT   12   13   41
CONECT   13   14   21   21
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   20   20
CONECT   17   18   19   19
CONECT   18   44   45
CONECT   20   21   22
CONECT   22   46   47
END

HMDB0258149
     RDKit          3D
(4S)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3191   -2.2385   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.0034    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.6286    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.0670    0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.4029    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.2584    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    3.6165    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.4971    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.6353   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.0438   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -3.2014   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -3.0311   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.8015   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.0135   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.2716    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.8472    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    2.1784    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    2.9079    1.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.7787    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.0528    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.1993   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.5834    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -2.1209   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.4816   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.2852   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.1601    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -2.8173    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.5859    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.0024    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3246    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.0043    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.9206    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    2.4569   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    3.8236    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    3.5041    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    4.4331    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.9474    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.4720   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -2.5841   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -4.1113   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -3.7059   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.4439   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.8492    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    3.9518    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    2.4298    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.3557   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.9931    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  2  0
 20 21  1  0
 20 22  1  0
 22  8  1  0
 21 10  1  0
 21 13  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(Dipropylamino)-2-azatricyclo[6.3.1.0,]dodeca-1(12),3,8,10-tetraene-9-carboximidate	HMDB

Chemical Formula

C₁₈H₂₅N₃O

Average Molecular Weight

299.418

Monoisotopic Molecular Weight

299.199762437

IUPAC Name

6-(dipropylamino)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-9-carboxamide

Traditional Name

6-(dipropylamino)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-9-carboxamide

CAS Registry Number

Not Available

SMILES

CCCN(CCC)C1CC2=CNC3=C2C(C1)=C(C=C3)C(N)=O

InChI Identifier

InChI=1S/C18H25N3O/c1-3-7-21(8-4-2)13-9-12-11-20-16-6-5-14(18(19)22)15(10-13)17(12)16/h5-6,11,13,20H,3-4,7-10H2,1-2H3,(H2,19,22)

InChI Key

YTOJFUORFUYGSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

1-naphthalenecarboxamide
Indolecarboxamide derivative
Indolecarboxylic acid derivative
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.06	ALOGPS
logP	3.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	10.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.05 m³·mol⁻¹	ChemAxon
Polarizability	35.24 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.885	30932474
DeepCCS	[M-H]-	175.527	30932474
DeepCCS	[M-2H]-	208.838	30932474
DeepCCS	[M+Na]+	184.187	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	176.0	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TMS,isomer #1	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N[Si](C)(C)C)C=C3)C1	2784.4	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TMS,isomer #1	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N[Si](C)(C)C)C=C3)C1	2860.4	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TMS,isomer #1	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N[Si](C)(C)C)C=C3)C1	3507.2	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TMS,isomer #2	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(N)=O)C=C3)C1	2839.9	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TMS,isomer #2	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(N)=O)C=C3)C1	2768.7	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TMS,isomer #2	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(N)=O)C=C3)C1	3631.3	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(=O)N[Si](C)(C)C)C=C3)C1	2813.1	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(=O)N[Si](C)(C)C)C=C3)C1	2881.1	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(=O)N[Si](C)(C)C)C=C3)C1	3246.4	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TMS,isomer #2	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C1	2830.8	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TMS,isomer #2	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C1	2935.4	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TMS,isomer #2	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C1	3354.3	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,3TMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C1	2861.0	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,3TMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C1	2934.2	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,3TMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C)C3=C2C(=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C1	3114.7	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TBDMS,isomer #1	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3)C1	2979.4	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TBDMS,isomer #1	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3)C1	3088.9	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TBDMS,isomer #1	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3)C1	3568.9	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TBDMS,isomer #2	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(N)=O)C=C3)C1	3046.0	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TBDMS,isomer #2	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(N)=O)C=C3)C1	2976.6	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,1TBDMS,isomer #2	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(N)=O)C=C3)C1	3678.3	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TBDMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3)C1	3218.6	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TBDMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3)C1	3320.3	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TBDMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3)C1	3381.2	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TBDMS,isomer #2	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C1	3244.3	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TBDMS,isomer #2	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C1	3381.1	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,2TBDMS,isomer #2	CCCN(CCC)C1CC2=C[NH]C3=C2C(=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C1	3452.8	Standard polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,3TBDMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C1	3444.7	Semi standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,3TBDMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C1	3531.7	Standard non polar	33892256
Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-,3TBDMS,isomer #1	CCCN(CCC)C1CC2=CN([Si](C)(C)C(C)(C)C)C3=C2C(=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C1	3329.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bd-9770000000-f38da7caaa13aefb05a7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 10V, Positive-QTOF	splash10-0udi-0219000000-3ec30cebe39859d7a149	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 20V, Positive-QTOF	splash10-0ue9-0479000000-6b4523422eca1143aaef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 40V, Positive-QTOF	splash10-054k-1910000000-a304a9e9407512b8200b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 10V, Negative-QTOF	splash10-0002-0090000000-14073779d67e948bc067	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 20V, Negative-QTOF	splash10-0002-0090000000-fe0b60e43291227115be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- 40V, Negative-QTOF	splash10-03dl-2490000000-8e8e6217a4fd31812873	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60845

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro- (HMDB0249964)

MOL for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

3D MOL for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

3D SDF for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

3D-SDF for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

PDB for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

3D PDB for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

SMILES for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

INCHI for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

Structure for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

3D Structure for HMDB0249964 (Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra