5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H20N2O5 — CID 168541007

IUPAC5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)NC(=O)CC3(C)C)C(=O)O1
InChIInChI=1S/C18H20N2O5/c1-17(2)8-14(21)20-13-7-10(5-6-12(13)17)19-9-11-15(22)24-18(3,4)25-16(11)23/h5-7,9,19H,8H2,1-4H3,(H,20,21)
InChIKeyDYYWQAVVLASIFX-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.44
Rot. Bonds2

About 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168541007) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168541007
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)NC(=O)CC3(C)C)C(=O)O1
InChIInChI=1S/C18H20N2O5/c1-17(2)8-14(21)20-13-7-10(5-6-12(13)17)19-9-11-15(22)24-18(3,4)25-16(11)23/h5-7,9,19H,8H2,1-4H3,(H,20,21)
InChIKeyDYYWQAVVLASIFX-UHFFFAOYSA-N
XLogP2.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168541007) is 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3c(c2)NC(=O)CC3(C)C)C(=O)O1.
What is the InChIKey of 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DYYWQAVVLASIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-17(2)8-14(21)20-13-7-10(5-6-12(13)17)19-9-11-15(22)24-18(3,4)25-16(11)23/h5-7,9,19H,8H2,1-4H3,(H,20,21).
What are the key properties of 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 344.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168541007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).