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'}

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Related Compounds

CID 2937126
CID 2937126
CID 2940438
CID 2940438
CID 2941789
CID 2941789
CID 2941439
CID 2941439
CID 2939617
CID 2939617
CID 2940972
CID 2940972
CID 2940985
CID 2940985
CID 2941219
CID 2941219
CID 2941246
CID 2941246
CID 2941581
CID 2941581
CID 2941629
CID 2941629
CID 2941755
CID 2941755

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).