NP-MRD: Showing NP-Card for (2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione (NP0201668)

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Record Information

Version

2.0

Created at

2022-09-04 20:45:18 UTC

Updated at

2022-09-04 20:45:18 UTC

NP-MRD ID

NP0201668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

Description

(2R,4'S,9R,9aR)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxo-3,4-dihydroquinazolin-3-yl]-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on (2R,4'S,9R,9aR)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxo-3,4-dihydroquinazolin-3-yl]-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222452D          

 36 41  0  0  1  0            999 V2000
    6.7770    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7942   -0.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042222452D          

 36 41  0  0  1  0            999 V2000
    6.7770    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0201668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=NC2=CC=CC=C2C(=O)N1[C@H]1C[C@]2(OC1=O)[C@H]1N(O)[C@H](C)C(=O)N1C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N4O6/c1-13(2)20(31)21-27-17-10-6-4-8-15(17)23(33)28(21)19-12-26(36-24(19)34)16-9-5-7-11-18(16)29-22(32)14(3)30(35)25(26)29/h4-11,13-14,19,25,35H,12H2,1-3H3/t14-,19+,25-,26-/m1/s1

> <INCHI_KEY>
KKKXNFWTLBZDAQ-ZGWKEAHDSA-N

> <FORMULA>
C26H24N4O6

> <MOLECULAR_WEIGHT>
488.5

> <EXACT_MASS>
488.169584509

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90164958747533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4'S,9R,9aR)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxo-3,4-dihydroquinazolin-3-yl]-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

> <JCHEM_LOGP>
2.7421073636666677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.604872056325863

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.922228306706277

> <JCHEM_PKA_STRONGEST_BASIC>
0.9676186085960488

> <JCHEM_POLAR_SURFACE_AREA>
119.82

> <JCHEM_REFRACTIVITY>
127.67309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4'S,9R,9aR)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.650   3.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.770   1.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.424   0.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.236   1.962   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.355   0.699   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.582   3.357   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.462   4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.808   6.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.689   7.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.035   8.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.500   8.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.620   7.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.274   6.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.393   4.882   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.859   5.012   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.047   3.487   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.167   2.224   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.671   0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.444  -0.161   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.180   0.720   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.627   2.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.697   3.421   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.707  -1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.207  -0.691   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.260  -1.815   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.813  -3.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.313  -3.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.260  -2.515   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.720  -2.545   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.493  -3.475   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.523  -5.014   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.229  -2.594   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.774  -3.099   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.676  -1.121   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       2.746   0.107   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.216  -1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
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   16                                                  
CONECT   15   14                                                            
CONECT   16   14    6   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23   36                                             
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   19                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄N₄O₆

Average Mass

488.5000 Da

Monoisotopic Mass

488.16958 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=NC2=CC=CC=C2C(=O)N1[C@H]1C[C@]2(OC1=O)[C@H]1N(O)[C@H](C)C(=O)N1C1=CC=CC=C21

InChI Identifier

InChI=1S/C26H24N4O6/c1-13(2)20(31)21-27-17-10-6-4-8-15(17)23(33)28(21)19-12-26(36-24(19)34)16-9-5-7-11-18(16)29-22(32)14(3)30(35)25(26)29/h4-11,13-14,19,25,35H,12H2,1-3H3/t14-,19+,25-,26-/m1/s1

InChI Key

KKKXNFWTLBZDAQ-ZGWKEAHDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Diazanaphthalene
Quinazoline
Indole or derivatives
Aryl ketone
Aryl alkyl ketone
Pyrimidone
Gamma butyrolactone
Imidazolidinone
Pyrimidine
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Tertiary carboxylic acid amide
Imidazolidine
Carboxamide group
Carboxylic acid ester
Lactone
Lactam
Ketone
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen 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

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

163031080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione (NP0201668)

MOL for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

3D MOL for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

3D SDF for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

3D-SDF for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

PDB for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

3D PDB for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

SMILES for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

INCHI for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

Structure for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)

3D Structure for NP0201668 ((2r,4's,9r,9ar)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione)