Hydroquinidine-2,5-diphenyl-4,6-pyri-midinediyl diether - ≥97% , CAS No.149725-81-5

CAS: 149725-81-5 Cat. No.: H132642 Molecular Weight: 881.11 EC Number: 604-699-9

GRADE & PURITY ≥97%

Synonyms

(DHQD)2Pyr | 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline | (DHQD)2Pyr | (DHQD)2-PYR | 4-[(R)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(DHQD)2Pyr | 4-[(S)-[(2R, 4S, 5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R, 4S, 5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2, 5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline | (DHQD)2Pyr | (DHQD)2-PYR | 4-[(R)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196615
• Canonical Smiles: CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1
• IUPAC Name: 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
• InChIKey: SWKRDCRSJPRVNF-DOGDSVMGSA-N
• INCHI: 1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3/t35-,36-,39-,40-,49+,50+,52-,53-/m0/s1
• Isomeric SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 881.11
• Reaxy-Rn: 39973105
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39973105&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Cinchona alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: Phenylpyrimidines Quinolines and derivatives Quinuclidines Anisoles Aralkylamines Alkyl aryl ethers Pyridines and derivatives Piperidines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 5-phenylpyrimidine - Quinoline - Anisole - Phenol ether - Quinuclidine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Pyridine - Piperidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 881.100 g/mol
• XLogP3: 11.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 14
• Exact Mass: 880.468 Da
• Monoisotopic Mass: 880.468 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1