Compound Identification
SMILES
[H]C12CCCN1C(=O)C([H])(CC1=CC=CC=C1)N1C(=O)C(C)(OC21O)N=C(O)C1([H])CN(C)C2([H])CC3=CNC4=CC=CC(=C34)C2=C1C
InChIKey
InChIKey=DUGXYLSAALDDHJ-UHFFFAOYSA-N
Formula
C34H37N5O5
Mass
595.7
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Alkaloids and derivatives
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Class
Ergoline and derivatives
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Subclass
Lysergic acids and derivatives
- Level 5 Ergopeptines
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Subclass
Lysergic acids and derivatives
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Class
Ergoline and derivatives
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Superclass
Alkaloids and derivatives
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Ergoline and derivatives
Subclass
Lysergic acids and derivatives
Intermediate Tree Nodes
Ergopeptines
Direct Parent
Ergotamines, dihydroergotamines, and derivatives
Alternative Parents
Lysergamides Indoloquinolines Benzoquinolines Pyrroloquinolines N-acyl-alpha amino acids and derivatives 3-alkylindoles Isoindoles and derivatives Aralkylamines N-alkylpiperazines Benzene and substituted derivatives Oxazolidinones Pyrroles Heteroaromatic compounds Pyrrolidines Tertiary carboxylic acid amides Lactams Trialkylamines Orthocarboxylic acid derivatives Oxacyclic compounds Alkanolamines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ergotamine - Lysergic acid amide - Indoloquinoline - Benzoquinoline - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Oxazolidinone - Piperazine - Benzenoid - Pyrrolidine - Pyrrole - Oxazolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Orthocarboxylic acid derivative - Tertiary amine - Carboxamide group - Lactam - Azacycle - Oxacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Alkanolamine - Carboximidic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Carboximidic acid derivative - Amine - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.
External Descriptors
Not available