2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C16H16N2O5 — CID 168539108

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

2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539108) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
• PubChem CID: 168539108
• Molecular Formula: C16H16N2O5
• Molecular Weight: 316.31 g/mol
• Exact Mass: 316.11
• IUPAC Name: 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C(=CNc2cccc3c2CCNC3=O)C(=O)O1
• InChI: InChI=1S/C16H16N2O5/c1-16(2)22-14(20)11(15(21)23-16)8-18-12-5-3-4-10-9(12)6-7-17-13(10)19/h3-5,8,18H,6-7H2,1-2H3,(H,17,19)
• InChIKey: GDHGKYGYJSCJSU-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.31
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?

The IUPAC name of 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 168539108) is 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

What is the SMILES notation for 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?

The canonical SMILES for 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc3c2CCNC3=O)C(=O)O1.

What is the InChIKey of 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?

The InChIKey is GDHGKYGYJSCJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-16(2)22-14(20)11(15(21)23-16)8-18-12-5-3-4-10-9(12)6-7-17-13(10)19/h3-5,8,18H,6-7H2,1-2H3,(H,17,19).

What are the key properties of 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?

2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 316.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-5-[[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).