ChemFOnt: Showing chemical card for 1-Isopropyl-6-methylergoline-8-carboxylic acid (CFc000237380)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:41 UTC

Chemfont ID

CFc000237380

Molecule Identification

Common Name

1-Isopropyl-6-methylergoline-8-carboxylic acid

Definition

6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid belongs to the class of organic compounds known as lysergic acids. These are derivatives of lysergic acid are amides in which the amidic moiety is formed by a small peptide or an alkylamide. Based on a literature review very few articles have been published on 6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraene-4-carboxylate	Generator
1-Isopropyl-6-methylergoline-8-carboxylate	Generator

Chemical Formula

C₁₉H₂₄N₂O₂

Average Molecular Weight

312.413

Monoisotopic Molecular Weight

312.183778021

IUPAC Name

6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid

Traditional Name

11-isopropyl-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)N1C=C2CC3C(CC(CN3C)C(O)=O)C3=C2C1=CC=C3

InChI Identifier

InChI=1S/C19H24N2O2/c1-11(2)21-10-12-8-17-15(7-13(19(22)23)9-20(17)3)14-5-4-6-16(21)18(12)14/h4-6,10-11,13,15,17H,7-9H2,1-3H3,(H,22,23)

InChI Key

NAGMITMLYCSORO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysergic acids. These are derivatives of lysergic acid are amides in which the amidic moiety is formed by a small peptide or an alkylamide.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergic acids

Alternative Parents

Substituents

Lysergic acid
Indoloquinoline
Benzoquinoline
Pyrroloquinoline
Quinoline-3-carboxylic acid
N-alkylindole
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Piperidinecarboxylic acid
Aralkylamine
Substituted pyrrole
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
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	0.24 g/L	ALOGPS
logP	3	ALOGPS
logP	0.39	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.91 m³·mol⁻¹	ChemAxon
Polarizability	35.1 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

HMDB0257856

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8102430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9926796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Isopropyl-6-methylergoline-8-carboxylic acid (CFc000237380)

MOL for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

3D MOL for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

3D SDF for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

3D-SDF for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

PDB for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

3D PDB for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

SMILES for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

INCHI for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

Structure for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)

3D Structure for CFc000237380 (1-Isopropyl-6-methylergoline-8-carboxylic acid)