naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate

C22H19NO4 — CID 2941439

IUPACnaphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO4/c24-18(27-17-8-7-13-3-1-2-4-14(13)12-17)9-10-23-21(25)19-15-5-6-16(11-15)20(19)22(23)26/h1-8,12,15-16,19-20H,9-11H2
InChIKeyBTZIDJQRUXBZIL-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.94
Rot. Bonds4

About naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate

naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate (PubChem CID 2941439) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
PubChem CID2941439
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namenaphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO4/c24-18(27-17-8-7-13-3-1-2-4-14(13)12-17)9-10-23-21(25)19-15-5-6-16(11-15)20(19)22(23)26/h1-8,12,15-16,19-20H,9-11H2
InChIKeyBTZIDJQRUXBZIL-UHFFFAOYSA-N
XLogP2.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
The IUPAC name of naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate (CID 2941439) is naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate.
What is the SMILES notation for naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
The canonical SMILES for naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
The InChIKey is BTZIDJQRUXBZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-18(27-17-8-7-13-3-1-2-4-14(13)12-17)9-10-23-21(25)19-15-5-6-16(11-15)20(19)22(23)26/h1-8,12,15-16,19-20H,9-11H2.
What are the key properties of naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate is sourced from PubChem (CID 2941439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).