ChemFOnt: Showing chemical card for {6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid (CFc000142425)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:14 UTC

Chemfont ID

CFc000142425

Molecule Identification

Common Name

{6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid

Definition

{6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. Based on a literature review very few articles have been published on {6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{6,7-dioxo-7,15-diazatetracyclo[7.7.1.0,.0,]heptadeca-2,4-dien-12-yl}oxidanesulfonate	Generator
{6,7-dioxo-7,15-diazatetracyclo[7.7.1.0,.0,]heptadeca-2,4-dien-12-yl}oxidanesulphonate	Generator
{6,7-dioxo-7,15-diazatetracyclo[7.7.1.0,.0,]heptadeca-2,4-dien-12-yl}oxidanesulphonic acid	Generator
{6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonate	Generator
{6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulphonate	Generator
{6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₀N₂O₆S

Average Molecular Weight

356.39

Monoisotopic Molecular Weight

356.104207546

IUPAC Name

{6,7-dioxo-7lambda5,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid

Traditional Name

{6,7-dioxo-7lambda5,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1CCN2CC3CC(CN4(=O)C(=O)C=CC=C34)C2C1

InChI Identifier

InChI=1S/C15H20N2O6S/c18-15-3-1-2-14-10-6-11(9-17(14,15)19)13-7-12(23-24(20,21)22)4-5-16(13)8-10/h1-3,10-13H,4-9H2,(H,20,21,22)

InChI Key

DIJWFOAVJRBLNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolizidine
Dihydropyridine
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Azacycle
Trisubstituted n-oxide
Carboxylic acid derivative
N-oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic zwitterion
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-2.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.05 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162017

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid (CFc000142425)

MOL for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

3D MOL for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

3D SDF for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

3D-SDF for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

PDB for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

3D PDB for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

SMILES for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

INCHI for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

Structure for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)

3D Structure for CFc000142425 ({6,7-dioxo-7λ⁵,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-12-yl}oxidanesulfonic acid)