N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide

C20H18N2O4 — CID 137259999

IUPACN-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C1=CC(=O)NC2=C/C(=N/C(=O)c3ccc4c(c3)OCO4)C=CC21
InChIInChI=1S/C20H18N2O4/c1-11(2)15-9-19(23)22-16-8-13(4-5-14(15)16)21-20(24)12-3-6-17-18(7-12)26-10-25-17/h3-9,11,14H,10H2,1-2H3,(H,22,23)/b21-13+
InChIKeyQUKKLGZLUFHRIH-FYJGNVAPSA-N
MW350.37 g/mol
LogP2.78
Rot. Bonds2

About N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide

N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide (PubChem CID 137259999) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide
PubChem CID137259999
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C1=CC(=O)NC2=C/C(=N/C(=O)c3ccc4c(c3)OCO4)C=CC21
InChIInChI=1S/C20H18N2O4/c1-11(2)15-9-19(23)22-16-8-13(4-5-14(15)16)21-20(24)12-3-6-17-18(7-12)26-10-25-17/h3-9,11,14H,10H2,1-2H3,(H,22,23)/b21-13+
InChIKeyQUKKLGZLUFHRIH-FYJGNVAPSA-N
XLogP2.78
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

4-methyl-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)benzamide
CID 137259984
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
1,3-benzodioxol-5-yl-[4-(3-propan-2-yloxycyclobutyl)piperazin-1-yl]methanone
CID 126816658
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
CID 59303845
CID 59303845
N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide
CID 143910152
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide (CID 137259999) is N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide is CC(C)C1=CC(=O)NC2=C/C(=N/C(=O)c3ccc4c(c3)OCO4)C=CC21.
What is the InChIKey of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide?
The InChIKey is QUKKLGZLUFHRIH-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-11(2)15-9-19(23)22-16-8-13(4-5-14(15)16)21-20(24)12-3-6-17-18(7-12)26-10-25-17/h3-9,11,14H,10H2,1-2H3,(H,22,23)/b21-13+.
What are the key properties of N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide?
N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 137259999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).