Pinaverium , CAS No.59995-65-2

CAS: 59995-65-2 Cat. No.: P667898 Formula: C₂₆H₄₁BrNO₄⁺ Peso molecolare: 511.5

Synonyms

Pinaverium | 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium | Pinaverium ion | Pinaverium cation | 4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)e

Storage

Room temperature

Specifications

Sinonimi

Pinaverium | 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium | Pinaverium ion | Pinaverium cation | 4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)e

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

• ALogP: 5.4

Nomi e identificatori

• Sorrisi canonici: CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C
• IUPAC Name: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium
• InChIKey: DDHUTBKXLWCZCO-UHFFFAOYSA-N
• INCHI: 1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1
• Isomeri SMILES: CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C
• Peso molecolare: 511.5
• Reaxy-Rn: 4034486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4034486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Aromatic monoterpenoids Dimethoxybenzenes Phenylmethylamines Phenoxy compounds Anisoles Benzylamines Alkyl aryl ethers Aralkylamines Bromobenzenes Morpholines Aryl bromides Tetraalkylammonium salts Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic monoterpenoid - Bicyclic monoterpenoid - Pinane monoterpenoid - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Benzylamine - Anisole - Methoxybenzene - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Bromobenzene - Aralkylamine - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Quaternary ammonium salt - Tetraalkylammonium salt - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic salt - Organobromide - Organopnictogen compound - Organohalogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Obiettivi associati (umani)

CACNA1C Tclin Voltage-dependent L-type calcium channel subunit alpha-1C (1 Activities)

Discover Target: CACNA1C

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 511.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 510.222 Da
• Monoisotopic Mass: 510.222 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 1
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1