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Methyl 1-benzyl-4-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)pyrrolidine-3-carboxylate , CAS No.1203499-27-7
Basic Description
Synonyms
METHYL 1-BENZYL-4-(3-METHYL-3H-IMIDAZO-[4,5-B]PYRIDIN-6-YL)PYRROLIDINE-3-CARBOXYLATE | Methyl 1-benzyl-4-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)pyrrolidine-3-carboxylate | Methyl1-benzyl-4-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)pyrrolidine-3-carboxylate
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyrrolidinylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolidinylpyridines
Alternative Parents
Imidazopyridines Pyrrolidine carboxylic acids Phenylmethylamines Benzylamines Aralkylamines N-substituted imidazoles N-alkylpyrrolidines Methyl esters Heteroaromatic compounds Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolidinylpyridine - Imidazopyridine - Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Heteroaromatic compound - Azole - Methyl ester - Imidazole - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
methyl 1-benzyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrrolidine-3-carboxylate
INCHI
InChI=1S/C20H22N4O2/c1-23-13-22-18-8-15(9-21-19(18)23)16-11-24(12-17(16)20(25)26-2)10-14-6-4-3-5-7-14/h3-9,13,16-17H,10-12H2,1-2H3
InChIKey
OZKRAZLMOBRBLR-UHFFFAOYSA-N
Smiles
CN1C=NC2=C1N=CC(=C2)C3CN(CC3C(=O)OC)CC4=CC=CC=C4
Isomeric SMILES
CN1C=NC2=C1N=CC(=C2)C3CN(CC3C(=O)OC)CC4=CC=CC=C4
WGK Germany
3
PubChem CID
46737972
Molecular Weight
350.41
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
350.400 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
350.174 Da
Monoisotopic Mass
350.174 Da
Topological Polar Surface Area
60.300 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
496.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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