ChemFOnt: Showing chemical card for Phenylacetic acid-N-isopropylnortropine-ester methobromide (CFc000041595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:40 UTC

Chemfont ID

CFc000041595

Molecule Identification

Common Name

Phenylacetic acid-N-isopropylnortropine-ester methobromide

Definition

729

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄BrNO₄

Average Molecular Weight

516.467

Monoisotopic Molecular Weight

515.167121228

IUPAC Name

(1R,5R)-3-{[3-(benzoyloxy)-2-phenylpropanoyl]oxy}-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide

Traditional Name

(1R,5R)-3-{[3-(benzoyloxy)-2-phenylpropanoyl]oxy}-8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

CAS Registry Number

Not Available

SMILES

[Br-].CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(COC(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H34NO4.BrH/c1-19(2)28(3)22-14-15-23(28)17-24(16-22)32-27(30)25(20-10-6-4-7-11-20)18-31-26(29)21-12-8-5-9-13-21;/h4-13,19,22-25H,14-18H2,1-3H3;1H/q+1;/p-1/t22-,23-,24?,25?,28?;/m1./s1

InChI Key

XHBYEUXSELWWNG-VHPVAZJWSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tropane alkaloid
Benzoyl
Dicarboxylic acid or derivatives
Piperidine
N-alkylpyrrolidine
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic bromide salt
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic salt
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 (HMDB: HMDB0061176)

Organ

Liver (HMDB: HMDB0061176)
Kidney (HMDB: HMDB0061176)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061176)

Cellular substructure

Cytoplasm (HMDB: HMDB0061176)

Source

Endogenous

Endogenous (HMDB: HMDB0061176)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.2e-05 g/L	ALOGPS
logP	1.6	ALOGPS
logP	0.68	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.72 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	4	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

HMDB0061176

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

131770059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phenylacetic acid-N-isopropylnortropine-ester methobromide (CFc000041595)

MOL for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

3D MOL for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

3D SDF for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

3D-SDF for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

PDB for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

3D PDB for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

SMILES for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

INCHI for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

Structure for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)

3D Structure for CFc000041595 (Phenylacetic acid-N-isopropylnortropine-ester methobromide)