naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

C21H19NO4 — CID 2941789

IUPACnaphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4/c23-17(26-16-8-7-12-3-1-2-4-13(12)10-16)11-22-20(24)18-14-5-6-15(9-14)19(18)21(22)25/h1-4,7-8,10,14-15,18-19H,5-6,9,11H2
InChIKeyAUNDLLMWDDFCML-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.78
Rot. Bonds3

About naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (PubChem CID 2941789) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
PubChem CID2941789
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namenaphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4/c23-17(26-16-8-7-12-3-1-2-4-13(12)10-16)11-22-20(24)18-14-5-6-15(9-14)19(18)21(22)25/h1-4,7-8,10,14-15,18-19H,5-6,9,11H2
InChIKeyAUNDLLMWDDFCML-UHFFFAOYSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The IUPAC name of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (CID 2941789) is naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.
What is the SMILES notation for naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The canonical SMILES for naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The InChIKey is AUNDLLMWDDFCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-17(26-16-8-7-12-3-1-2-4-13(12)10-16)11-22-20(24)18-14-5-6-15(9-14)19(18)21(22)25/h1-4,7-8,10,14-15,18-19H,5-6,9,11H2.
What are the key properties of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate has a molecular weight of 349.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is sourced from PubChem (CID 2941789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).