N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide

C17H22N2O3 — CID 137259884

IUPACN-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide
SMILESCOCC1=CC(=O)NC2=C/C(=N/C(=O)CC(C)(C)C)C=CC12
InChIInChI=1S/C17H22N2O3/c1-17(2,3)9-16(21)18-12-5-6-13-11(10-22-4)7-15(20)19-14(13)8-12/h5-8,13H,9-10H2,1-4H3,(H,19,20)/b18-12+
InChIKeyQVOAGFJGTUGXHC-LDADJPATSA-N
MW302.37 g/mol
LogP2.16
Rot. Bonds3

About N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide

N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide (PubChem CID 137259884) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide
PubChem CID137259884
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide
SMILESCOCC1=CC(=O)NC2=C/C(=N/C(=O)CC(C)(C)C)C=CC12
InChIInChI=1S/C17H22N2O3/c1-17(2,3)9-16(21)18-12-5-6-13-11(10-22-4)7-15(20)19-14(13)8-12/h5-8,13H,9-10H2,1-4H3,(H,19,20)/b18-12+
InChIKeyQVOAGFJGTUGXHC-LDADJPATSA-N
XLogP2.16
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide (CID 137259884) is N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide is COCC1=CC(=O)NC2=C/C(=N/C(=O)CC(C)(C)C)C=CC12.
What is the InChIKey of N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide?
The InChIKey is QVOAGFJGTUGXHC-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)9-16(21)18-12-5-6-13-11(10-22-4)7-15(20)19-14(13)8-12/h5-8,13H,9-10H2,1-4H3,(H,19,20)/b18-12+.
What are the key properties of N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide?
N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide has a molecular weight of 302.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)-2-oxo-1,4a-dihydroquinolin-7-ylidene]-3,3-dimethylbutanamide is sourced from PubChem (CID 137259884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).