NP-MRD: Showing NP-Card for 3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole (NP0159137)

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Record Information

Version

2.0

Created at

2022-09-02 16:50:45 UTC

Updated at

2022-09-02 16:50:45 UTC

NP-MRD ID

NP0159137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole

Description

17-[(1-Methoxy-9H-carbazol-3-yl)methyl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,7,9,11,13,15-heptaene belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole is found in Murraya euchrestifolia. 17-[(1-Methoxy-9H-carbazol-3-yl)methyl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,7,9,11,13,15-heptaene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523342D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191523342D          

 41 47  0  0  0  0            999 V2000
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    4.3940    7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    2.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    0.3570    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 18 30  2  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 14 31  2  0  0  0  0
  5 32  2  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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 33 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0159137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CN2C3=C(C=CC=C3)C3=C2C2=C(OC(C)(CCC=C(C)C)C=C2)C(C)=C3)=CC2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O2/c1-23(2)11-10-17-37(4)18-16-28-35-30(19-24(3)36(28)41-37)27-13-7-9-15-32(27)39(35)22-25-20-29-26-12-6-8-14-31(26)38-34(29)33(21-25)40-5/h6-9,11-16,18-21,38H,10,17,22H2,1-5H3

> <INCHI_KEY>
WZDZCOAWFXDCTD-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O2

> <MOLECULAR_WEIGHT>
540.707

> <EXACT_MASS>
540.277678407

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.36263553624966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-[(1-methoxy-9H-carbazol-3-yl)methyl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene

> <ALOGPS_LOGP>
8.51

> <JCHEM_LOGP>
9.150716276333334

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.003441145855803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601605175990603

> <JCHEM_POLAR_SURFACE_AREA>
39.18

> <JCHEM_REFRACTIVITY>
170.01909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-[(1-methoxy-9H-carbazol-3-yl)methyl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       9.033  -2.263   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -1.118   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.478   0.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.448   1.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.924   2.955   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.893   4.100   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.387   3.780   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.761   2.373   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.387   0.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.482  -0.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.950  -0.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.324   1.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.229   2.534   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.909   4.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.575   4.810   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.575   6.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.241   7.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.909   7.120   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.909   8.660   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.243   9.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.253  10.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.232  10.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.706  12.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.696  13.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.212  12.969   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.202  14.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.739  11.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.576   8.660   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.576   7.120   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.243   6.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.243   4.810   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.430   3.276   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.461   2.131   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.001   2.131   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.031   3.276   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.537   2.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.013   1.491   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.983   0.346   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.476   0.666   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      11.231  -0.239   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.985   0.666   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   18   31                                                  
CONECT   31   30    7   14                                                  
CONECT   32    5   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    3   33                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₆N₂O₂

Average Mass

540.7070 Da

Monoisotopic Mass

540.27768 Da

IUPAC Name

17-[(1-methoxy-9H-carbazol-3-yl)methyl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene

Traditional Name

17-[(1-methoxy-9H-carbazol-3-yl)methyl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene

CAS Registry Number

Not Available

SMILES

COC1=CC(CN2C3=C(C=CC=C3)C3=C2C2=C(OC(C)(CCC=C(C)C)C=C2)C(C)=C3)=CC2=C1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C37H36N2O2/c1-23(2)11-10-17-37(4)18-16-28-35-30(19-24(3)36(28)41-37)27-13-7-9-15-32(27)39(35)22-25-20-29-26-12-6-8-14-31(26)38-34(29)33(21-25)40-5/h6-9,11-16,18-21,38H,10,17,22H2,1-5H3

InChI Key

WZDZCOAWFXDCTD-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

Species Name	Source	Reference
Murraya euchrestifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Benzopyran
N-alkylindole
1-benzopyran
Indole
Anisole
Alkyl aryl ether
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Ether
Oxacycle
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	8.51	ALOGPS
logP	9.15	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.02 m³·mol⁻¹	ChemAxon
Polarizability	64.36 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

375157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole (NP0159137)

MOL for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

3D MOL for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

3D SDF for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

3D-SDF for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

PDB for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

3D PDB for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

SMILES for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

INCHI for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

Structure for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)

3D Structure for NP0159137 (3-{[3,5-dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]carbazol-11-yl]methyl}-1-methoxy-9h-carbazole)