NP-MRD: Showing NP-Card for (1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene (NP0226937)

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Record Information

Version

2.0

Created at

2022-09-06 06:07:51 UTC

Updated at

2022-09-06 06:07:51 UTC

NP-MRD ID

NP0226937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene

Description

(1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]Nonadeca-3,5,7-triene 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. Based on a literature review very few articles have been published on (1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]Nonadeca-3,5,7-triene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208072D          

 21 25  0  0  1  0            999 V2000
    4.1381    2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8814    1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.4851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7574   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0607    0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 19  1  6  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  6  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12CCCN3CC[C@]4(CC1)NC1=CC=CC=C1[C@H]4[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2/c1-2-18-8-5-12-21-13-11-19(10-9-18)16(17(18)21)14-6-3-4-7-15(14)20-19/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18+,19-/m0/s1

> <INCHI_KEY>
NEDKGJGWOHMJIS-OKYOBFRVSA-N

> <FORMULA>
C19H26N2

> <MOLECULAR_WEIGHT>
282.431

> <EXACT_MASS>
282.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.081778642936015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.0^{1,9}.0^{3,8}.0^{10,15}]nonadeca-3,5,7-triene

> <JCHEM_LOGP>
3.1051918249999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.429842581098555

> <JCHEM_PKA_STRONGEST_BASIC>
9.853172490862331

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
88.19820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.0^{1,9}.0^{3,8}.0^{10,15}]nonadeca-3,5,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.724   4.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.760   3.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.305   2.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.379   3.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.128   4.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.706   3.963   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.489   2.377   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.374   1.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.848  -0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.454  -0.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.147  -0.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.042   0.553   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.826  -1.605   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.915  -0.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.453  -0.598   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.293   0.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.594   2.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.056   2.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.217   0.855   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.696   0.615   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.847   1.722   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13   20                                             
CONECT   11   10   12                                                       
CONECT   12   11    3                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   10   21                                                  
CONECT   21   20    7    3                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆N₂

Average Mass

282.4310 Da

Monoisotopic Mass

282.20960 Da

IUPAC Name

(1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.0^{1,9}.0^{3,8}.0^{10,15}]nonadeca-3,5,7-triene

Traditional Name

(1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.0^{1,9}.0^{3,8}.0^{10,15}]nonadeca-3,5,7-triene

CAS Registry Number

Not Available

SMILES

CC[C@@]12CCCN3CC[C@]4(CC1)NC1=CC=CC=C1[C@H]4[C@@H]23

InChI Identifier

InChI=1S/C19H26N2/c1-2-18-8-5-12-21-13-11-19(10-9-18)16(17(18)21)14-6-3-4-7-15(14)20-19/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18+,19-/m0/s1

InChI Key

NEDKGJGWOHMJIS-OKYOBFRVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Quinolizidine
Quinolidine
Dihydroindole
Aralkylamine
Secondary aliphatic/aromatic amine
Piperidine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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	3.11	ChemAxon
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.2 m³·mol⁻¹	ChemAxon
Polarizability	33.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

162904100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene (NP0226937)

MOL for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

3D MOL for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

3D SDF for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

3D-SDF for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

PDB for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

3D PDB for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

SMILES for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

INCHI for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

Structure for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)

3D Structure for NP0226937 ((1s,9s,10s,15r)-15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3,5,7-triene)