7-Octylindolactam V , CAS No.109346-66-9

CAS: 109346-66-9 Cat. No.: O668097 Summenformel: C₂₅H₃₉N₃O₂ Molekulargewicht: 413.6

Synonyms

7-Octylindolactam V|3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-9-octyl-,(2S,5S)-|(10S,13S)-13-(hydroxymethyl)-9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one|(10S,13S)-13-Hydroxymethyl-10-isopropyl-9-methyl-5-octyl-3,9,12-triaza-tricyclo[6.6.1.0*4,15*]pentadeca-1,4,6,8(15)-tetraen-11-one|13-Hydroxymethyl-10-isopropyl-9-methyl-5-octyl-3,9,12-triaza-tricyclo[6.6.1.0*4,15*]pentadeca-1,4,6,8(15)-tetraen-11-one (n-octyl-ILV)|3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-9-octyl-, (2S-(2R*,5R*))-|5-(Hydroxymethyl)-1-methyl-9-octyl-2-(propan-2-yl)-2,5,6,8-tetrahydro-1H-[1,4]diazonino[7,6,5-cd]indol-3-ol

Storage

Room temperature

Spezifikationen

Synonyme

7-Octylindolactam V | 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-9-octyl-,(2S,5S)- | (10S,13S)-13-(hydroxymethyl)-9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one | (10S,13S)-13-Hydroxymethyl-10-isopropyl-9-methyl-5-o Show more

Storage

Room temperature

Produkteigenschaften

ALogP

6.3

Namen und Kennungen

Kanonisches Lächeln

CCCCCCCCC1=C2C3=C(C=C1)N(C(C(=O)NC(CC3=CN2)CO)C(C)C)C

IUPAC Name

(10S,13S)-13-(hydroxymethyl)-9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

InChIKey

SUQYTYOVPXAUGB-RDPSFJRHSA-N

INCHI

1S/C25H39N3O2/c1-5-6-7-8-9-10-11-18-12-13-21-22-19(15-26-23(18)22)14-20(16-29)27-25(30)24(17(2)3)28(21)4/h12-13,15,17,20,24,26,29H,5-11,14,16H2,1-4H3,(H,27,30)/t20-,24-/m0/s1

Isomere SMILES

CCCCCCCCC1=C2C3=C(C=C1)N([C@H](C(=O)N[C@@H](CC3=CN2)CO)C(C)C)C

Molekulargewicht

413.6

Reaxy-Rn

4765509

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4765509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: 3-alkylindoles Dialkylarylamines Benzenoids Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - 3-alkylindole - Indole - Indole or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

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PRKCD Tclin Protein kinase C delta type (1 Activities)

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PRKCB Tchem Protein kinase C beta type (1 Activities)

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PRKCE Tchem Protein kinase C epsilon type (1 Activities)

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PRKCG Tchem Protein kinase C gamma type (1 Activities)

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PRKCA Tchem Protein kinase C alpha type (1 Activities)

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PRKCE Tchem Protein kinase C epsilon (1520 Activities)

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PRKCG Tchem Protein kinase C gamma (2471 Activities)

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PRKCA Tchem Protein kinase C alpha (5923 Activities)

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Prkcd Protein kinase C delta (192 Activities)

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Prkcb Protein kinase C beta (2 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 413.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 413.304 Da
• Monoisotopic Mass: 413.304 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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