ContaminantDB: N,N-di-n-butyl-2-(1,2-dihydro-3-hydroxy-6-isopropyl-2-quinolylidene)-1,3-dioxoindan-5-carboxamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:41:08 UTC

Update Date

2026-03-31 18:06:00 UTC

Accession Number

CHEM044918

Identification

Common Name

N,N-di-n-butyl-2-(1,2-dihydro-3-hydroxy-6-isopropyl-2-quinolylidene)-1,3-dioxoindan-5-carboxamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄N₂O₄

Average Molecular Mass

486.612 g/mol

Monoisotopic Mass

486.252 g/mol

CAS Registry Number

Not Available

IUPAC Name

N,N-dibutyl-2-[3-hydroxy-6-(propan-2-yl)-1,2-dihydroquinolin-2-ylidene]-1,3-dioxo-2,3-dihydro-1H-indene-5-carboxamide

Traditional Name

N,N-dibutyl-2-(3-hydroxy-6-isopropyl-1H-quinolin-2-ylidene)-1,3-dioxoindene-5-carboxamide

SMILES

CCCCN(CCCC)C(=O)C1=CC2=C(C=C1)C(=O)C(C2=O)=C1NC2=C(C=C(C=C2)C(C)C)C=C1O

InChI Identifier

InChI=1S/C30H34N2O4/c1-5-7-13-32(14-8-6-2)30(36)20-9-11-22-23(16-20)29(35)26(28(22)34)27-25(33)17-21-15-19(18(3)4)10-12-24(21)31-27/h9-12,15-18,31,33H,5-8,13-14H2,1-4H3

InChI Key

KOEKGGSKIRCMGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
Dihydroquinolone
Dihydroquinoline
Aryl ketone
Secondary aliphatic/aromatic amine
Vinylogous amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Carboxylic acid derivative
Enamine
Enol
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00066 g/L	ALOGPS
logP	5.36	ALOGPS
logP	5.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.56 m³·mol⁻¹	ChemAxon
Polarizability	57.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1012900000-c13214f6df451fbfd01f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-4729600000-f567ea13782f18bac031	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9512000000-c5d793fa43838673d117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0400900000-584091dc11f3ec770d1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0931200000-037637f33ddc14c0b531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fki-4903300000-879fffd60cc7697188cb	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91981577

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N,N-di-n-butyl-2-(1,2-dihydro-3-hydroxy-6-isopropyl-2-quinolylidene)-1,3-dioxoindan-5-carboxamide (CHEM044918)

Structure for CHEM044918: N,N-di-n-butyl-2-(1,2-dihydro-3-hydroxy-6-isopropyl-2-quinolylidene)-1,3-dioxoindan-5-carboxamide