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

C28H25NO4 — CID 2939542

IUPACnaphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc2ccccc2c1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C28H25NO4/c30-26-24-20-10-11-21(15-20)25(24)27(31)29(26)23(14-17-6-2-1-3-7-17)28(32)33-22-13-12-18-8-4-5-9-19(18)16-22/h1-9,12-13,16,20-21,23-25H,10-11,14-15H2
InChIKeyJIDKIZVGEFYIQZ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.39
Rot. Bonds5

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

naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (PubChem CID 2939542) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
PubChem CID2939542
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Namenaphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc2ccccc2c1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C28H25NO4/c30-26-24-20-10-11-21(15-20)25(24)27(31)29(26)23(14-17-6-2-1-3-7-17)28(32)33-22-13-12-18-8-4-5-9-19(18)16-22/h1-9,12-13,16,20-21,23-25H,10-11,14-15H2
InChIKeyJIDKIZVGEFYIQZ-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.39
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)-3-phenylpropanoate 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)-3-phenylpropanoate?
The IUPAC name of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (CID 2939542) is naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.
What is the SMILES notation for naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The canonical SMILES for naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate is O=C(Oc1ccc2ccccc2c1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The InChIKey is JIDKIZVGEFYIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c30-26-24-20-10-11-21(15-20)25(24)27(31)29(26)23(14-17-6-2-1-3-7-17)28(32)33-22-13-12-18-8-4-5-9-19(18)16-22/h1-9,12-13,16,20-21,23-25H,10-11,14-15H2.
What are the key properties of naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
naphthalen-2-yl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate has a molecular weight of 439.51 g/mol, XLogP of 4.39, 5 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)-3-phenylpropanoate is sourced from PubChem (CID 2939542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).