NP-MRD: Showing NP-Card for 4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine (NP0244861)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 05:44:59 UTC

Updated at

2022-09-07 05:44:59 UTC

NP-MRD ID

NP0244861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine

Description

AC1LDC0X belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. AC1LDC0X is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161523052D          

 17 19  0  0  0  0            999 V2000
    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
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    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
  6  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
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)CC=C(N2C1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h6-8,10-12,14H,3-5,9H2,1-2H3

> <INCHI_KEY>
GDNQZNOOISYXJU-UHFFFAOYSA-N

> <FORMULA>
C15H21NO

> <MOLECULAR_WEIGHT>
231.339

> <EXACT_MASS>
231.1623143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.0992055118137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(furan-3-yl)-3,9-dimethyl-2,3,4,8,9,9a-hexahydro-1H-quinolizine

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.2728435563333322

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.440816455824462

> <JCHEM_POLAR_SURFACE_AREA>
16.380000000000003

> <JCHEM_REFRACTIVITY>
71.17510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1H-quinolizine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.105  -6.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.089  -5.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11    2                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁NO

Average Mass

231.3390 Da

Monoisotopic Mass

231.16231 Da

IUPAC Name

6-(furan-3-yl)-3,9-dimethyl-2,3,4,8,9,9a-hexahydro-1H-quinolizine

Traditional Name

4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1H-quinolizine

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)CC=C(N2C1)C1=COC=C1

InChI Identifier

InChI=1S/C15H21NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h6-8,10-12,14H,3-5,9H2,1-2H3

InChI Key

GDNQZNOOISYXJU-UHFFFAOYSA-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 quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizine
Tetrahydropyridine
Piperidine
Furan
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Enamine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
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	4.6	ALOGPS
logP	3.27	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.18 m³·mol⁻¹	ChemAxon
Polarizability	27.1 Å³	ChemAxon
Number of Rings	3	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

615798

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine (NP0244861)

MOL for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

3D MOL for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

3D SDF for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

3D-SDF for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

PDB for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

3D PDB for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

SMILES for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

INCHI for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

Structure for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)

3D Structure for NP0244861 (4-(furan-3-yl)-1,7-dimethyl-2,6,7,8,9,9a-hexahydro-1h-quinolizine)