ChemFOnt: Showing chemical card for N-Demethyllysergic acid diethylamide (CFc000225732)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:23 UTC

Chemfont ID

CFc000225732

Molecule Identification

Common Name

N-Demethyllysergic acid diethylamide

Definition

N-Demethyllysergic acid diethylamide belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton. Based on a literature review very few articles have been published on N-Demethyllysergic acid diethylamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Demethyllysergate diethylamide	Generator

Chemical Formula

C₁₉H₂₃N₃O

Average Molecular Weight

309.413

Monoisotopic Molecular Weight

309.184112373

IUPAC Name

N,N-diethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

N,N-diethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)C1CNC2CC3=CNC4=CC=CC(=C34)C2=C1

InChI Identifier

InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3

InChI Key

SUXLVXOMPKZBOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergic acids and derivatives

Alternative Parents

Substituents

Lysergic acid or derivatives
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
Pyrroloquinoline
Beta amino acid or derivatives
3-alkylindole
Quinoline
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Secondary aliphatic amine
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.67	ALOGPS
logP	1.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.02	ChemAxon
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.44 m³·mol⁻¹	ChemAxon
Polarizability	35.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246196

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

530490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

610259

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Demethyllysergic acid diethylamide (CFc000225732)

MOL for CFc000225732 (N-Demethyllysergic acid diethylamide)

3D MOL for CFc000225732 (N-Demethyllysergic acid diethylamide)

3D SDF for CFc000225732 (N-Demethyllysergic acid diethylamide)

3D-SDF for CFc000225732 (N-Demethyllysergic acid diethylamide)

PDB for CFc000225732 (N-Demethyllysergic acid diethylamide)

3D PDB for CFc000225732 (N-Demethyllysergic acid diethylamide)

SMILES for CFc000225732 (N-Demethyllysergic acid diethylamide)

INCHI for CFc000225732 (N-Demethyllysergic acid diethylamide)

Structure for CFc000225732 (N-Demethyllysergic acid diethylamide)

3D Structure for CFc000225732 (N-Demethyllysergic acid diethylamide)