2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

C20H20N2O3 — CID 2905953

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C20H20N2O3/c1-13-8-10-21(11-9-13)17(23)12-22-19(24)15-6-2-4-14-5-3-7-16(18(14)15)20(22)25/h2-7,13H,8-12H2,1H3
InChIKeyWIDADHJWYHVUJJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.69
Rot. Bonds2

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2905953) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2905953
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C20H20N2O3/c1-13-8-10-21(11-9-13)17(23)12-22-19(24)15-6-2-4-14-5-3-7-16(18(14)15)20(22)25/h2-7,13H,8-12H2,1H3
InChIKeyWIDADHJWYHVUJJ-UHFFFAOYSA-N
XLogP2.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (CID 2905953) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is CC1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is WIDADHJWYHVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-8-10-21(11-9-13)17(23)12-22-19(24)15-6-2-4-14-5-3-7-16(18(14)15)20(22)25/h2-7,13H,8-12H2,1H3.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 336.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2905953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).