ChemFOnt: Showing chemical card for N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide (CFc000233770)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:05 UTC

Chemfont ID

CFc000233770

Molecule Identification

Common Name

N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide

Definition

N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review very few articles have been published on N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃N₅O₄

Average Molecular Weight

573.738

Monoisotopic Molecular Weight

573.331504885

IUPAC Name

N-{1-[N-acetyl-1-(2-methoxyphenyl)formamido]-3-(1H-indol-3-yl)propan-2-yl}-2-{[1,4'-bipiperidine]-1'-yl}acetamide

Traditional Name

N-{1-[N-acetyl-1-(2-methoxyphenyl)formamido]-3-(1H-indol-3-yl)propan-2-yl}-2-{[1,4'-bipiperidine]-1'-yl}acetamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)N(CC(CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O

InChI Identifier

InChI=1S/C33H43N5O4/c1-24(39)38(33(41)29-11-5-7-13-31(29)42-2)22-26(20-25-21-34-30-12-6-4-10-28(25)30)35-32(40)23-36-18-14-27(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,26-27,34H,3,8-9,14-20,22-23H2,1-2H3,(H,35,40)

InChI Key

YPXNISANUTWSOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Triptan
Alpha-amino acid amide
3-alkylindole
Alpha-amino acid or derivatives
Indole
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
4-aminopiperidine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Piperidine
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Heteroaromatic compound
Acetamide
Pyrrole
Dicarboximide
Carboxylic acid imide
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	0.01 g/L	ALOGPS
logP	4.07	ALOGPS
logP	2.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.23	ChemAxon
pKa (Strongest Basic)	10.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164.6 m³·mol⁻¹	ChemAxon
Polarizability	62.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254245

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963492

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide (CFc000233770)

MOL for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D MOL for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D SDF for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D-SDF for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

PDB for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D PDB for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

SMILES for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

INCHI for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

Structure for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D Structure for CFc000233770 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)