Ditryptophenaline , CAS No.64947-43-9

CAS: 64947-43-9 Cat. No.: D1281227 PubChem CID: 11445389

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

CN1C(C(=O)N2C(C1=O)CC3(C2NC4=CC=CC=C43)C56CC7C(=O)N(C(C(=O)N7C5NC8=CC=CC=C68)CC9=CC=CC=C9)C)CC1=CC=CC=C1

IUPAC Name

(1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

InChIKey

IQIGYVQQRKFGLN-HSYVCWSSSA-N

INCHI

1S/C42H40N6O4/c1-45-31(21-25-13-5-3-6-14-25)37(51)47-33(35(45)49)23-41(27-17-9-11-19-29(27)43-39(41)47)42-24-34-36(50)46(2)32(22-26-15-7-4-8-16-26)38(52)48(34)40(42)44-30-20-12-10-18-28(30)42/h3-20,31-34,39-40,43-44H,21-24H2,1-2H3/t31-,32-,33-,34-,39-,40-,41+,42+/m0/s1

Isomeric SMILES

CN1[C@H](C(=O)N2[C@H](C1=O)C[C@@]3([C@H]2NC4=CC=CC=C43)[C@@]56C[C@H]7C(=O)N([C@H](C(=O)N7[C@@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C)CC1=CC=CC=C1

Alternate CAS

64947-43-9

PubChem CID

11445389

MeSH Entry Terms

ditryptophenaline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyrroloindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: Alpha amino acids and derivatives Indolines Indoles 2,5-dioxopiperazines N-methylpiperazines Benzene and substituted derivatives Tertiary carboxylic acid amides Pyrrolidines Pyrroles Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloindole - Alpha-amino acid or derivatives - Indole - Dihydroindole - Dioxopiperazine - 2,5-dioxopiperazine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 692.800 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 692.311 Da
• Monoisotopic Mass: 692.311 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1370.000
• 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