NP-MRD: Showing NP-Card for 4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one (NP0253259)

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Record Information

Version

2.0

Created at

2022-09-07 17:05:07 UTC

Updated at

2022-09-07 17:05:07 UTC

NP-MRD ID

NP0253259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one

Description

4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one is found in Zyzzya fuliginosa.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072219052D          

 24 27  0  0  0  0            999 V2000
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859   -4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -5.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
M  END


  Mrv1652309072219052D          

 24 27  0  0  0  0            999 V2000
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859   -4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -5.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2=CNC3=C(O)C(=CC1=C23)N=CC=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O2/c1-22-9-7-13-11-21-18-17(13)16(22)10-15(19(18)24)20-8-6-12-2-4-14(23)5-3-12/h2-6,8,10-11,21,24H,7,9H2,1H3

> <INCHI_KEY>
UEPJJYCJDQVHKC-UHFFFAOYSA-N

> <FORMULA>
C19H17N3O2

> <MOLECULAR_WEIGHT>
319.364

> <EXACT_MASS>
319.132076799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15671323410743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one

> <JCHEM_LOGP>
2.7956242573333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.108783757818237

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.995263857479877

> <JCHEM_PKA_STRONGEST_BASIC>
4.407424147103553

> <JCHEM_POLAR_SURFACE_AREA>
68.69

> <JCHEM_REFRACTIVITY>
100.70149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.674  -3.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.835  -2.168   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.589  -1.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.750   0.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.157   0.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.633   2.359   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.173   2.359   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.649   0.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.056   0.268   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.302   1.174   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.217  -1.263   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.624  -1.890   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.785  -3.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.191  -4.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.352  -5.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.759  -6.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.920  -7.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.674  -8.642   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.835 -10.174   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.268  -8.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.107  -6.484   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.971  -2.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.242  -1.542   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.403  -0.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   11   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇N₃O₂

Average Mass

319.3640 Da

Monoisotopic Mass

319.13208 Da

IUPAC Name

4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one

Traditional Name

4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

CN1CCC2=CNC3=C(O)C(=CC1=C23)N=CC=C1C=CC(=O)C=C1

InChI Identifier

InChI=1S/C19H17N3O2/c1-22-9-7-13-11-21-18-17(13)16(22)10-15(19(18)24)20-8-6-12-2-4-14(23)5-3-12/h2-6,8,10-11,21,24H,7,9H2,1H3

InChI Key

UEPJJYCJDQVHKC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zyzzya fuliginosa	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.8	ChemAxon
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.7 m³·mol⁻¹	ChemAxon
Polarizability	35.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one (NP0253259)

MOL for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

3D MOL for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

3D SDF for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

3D-SDF for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

PDB for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

3D PDB for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

SMILES for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

INCHI for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

Structure for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)

3D Structure for NP0253259 (4-[2-({11-hydroxy-7-methyl-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-10-yl}imino)ethylidene]cyclohexa-2,5-dien-1-one)