Butaclamol free base , CAS No.36504-93-5

CAS: 36504-93-5 Cat. No.: B667893 Summenformel: C₂₅H₃₁NO Molekulargewicht: 361.5 PubChem CID: 37461

Synonyms

Butaclamol free base|BUTACLAMOL|Butaclamol [INN]|(+)-Butaclamol|(3R,4aR,13bR)-3-(tert-butyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol|(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol|1H-Benzo(6,7)cyclohepta(1,2,3-de)-pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, hydrochloride, (3alpha,4alpha,13beta)-(+/-)-|(+)butaclamol|(+) butaclamol|Butaclamolum [Latin]|(+/-)-3.ALPHA.-TERT-BUTYL-2,3,4,4A.BETA.,8,9,13B.ALPHA.,14-OCTAHYDRO-1H-BENZO(6,7)-CYCLOHEPTA(1,2,3-DE)PYRIDO(2,1-A)ISOQUINOLIN-3-OL|(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol|(3alpha,4aalpha,13bbeta)-(+-)-3-(1,1-Dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol|1H-Benzo(6,7)-cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3alpha,4aalpha,13bbeta)-(+-)-|1H-BENZO(6,7)CYCLOHEPTA(1,2,3-DE)-PYRIDO(2,1-A)ISOQUINOLIN-3-OL, 3-(1,1-DIMETHYLETHYL)-2,3,4,4A,8,9,13B,14-OCTAHYDRO-, (3.ALPHA.,4A.ALPHA.,13B.BETA.)-(+/-)-|1H-Benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3alpha,4aa ha,13bbeta)-(+-)-

Storage

Room temperature

Spezifikationen

Synonyme

Butaclamol free base | BUTACLAMOL | Butaclamol [INN] | (+)-Butaclamol | (3R,4aR,13bR)-3-(tert-butyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol | (3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol | 1H-Benzo(6,7)cyclohept Show more

Storage

Room temperature

Aktionsart

ANTAGONIST

Produkteigenschaften

ALogP

5

Namen und Kennungen

Kanonisches Lächeln

CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O

IUPAC Name

(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

InChIKey

ZZJYIKPMDIWRSN-TZBSWOFLSA-N

INCHI

1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1

Isomere SMILES

CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O

PubChem CID

37461

Molekulargewicht

361.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Tetrahydroisoquinolines Aralkylamines Piperidines Tertiary alcohols Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Tetrahydroisoquinoline - Aralkylamine - Piperidine - Tertiary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• External Descriptors: tertiary alcohol - tertiary amino compound - organic heteropentacyclic compound - amino alcohol

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

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DRD1 Tclin D(1A) dopamine receptor (1 Activities)

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DRD2 Tclin D(2) dopamine receptor (12 Activities)

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SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

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DRD3 Tclin D(3) dopamine receptor (7 Activities)

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HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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DRD2 Tclin Dopamine receptors; D2 & D4 (375 Activities)

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Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

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Drd5 Dopamine receptor (1304 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 361.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 361.241 Da
• Monoisotopic Mass: 361.241 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 553.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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