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

C28H23NO5 — CID 90049421

IUPAC(6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCC(=O)c1ccc2cc(OC(=O)c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)ccc2c1
InChIInChI=1S/C28H23NO5/c1-15(30)17-2-3-19-14-23(11-8-18(19)12-17)34-28(33)16-6-9-22(10-7-16)29-26(31)24-20-4-5-21(13-20)25(24)27(29)32/h2-3,6-12,14,20-21,24-25H,4-5,13H2,1H3
InChIKeyREBUKBMJXWFYEC-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.80
Rot. Bonds4

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

(6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 90049421) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Name(6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID90049421
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCC(=O)c1ccc2cc(OC(=O)c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)ccc2c1
InChIInChI=1S/C28H23NO5/c1-15(30)17-2-3-19-14-23(11-8-18(19)12-17)34-28(33)16-6-9-22(10-7-16)29-26(31)24-20-4-5-21(13-20)25(24)27(29)32/h2-3,6-12,14,20-21,24-25H,4-5,13H2,1H3
InChIKeyREBUKBMJXWFYEC-UHFFFAOYSA-N
XLogP4.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 90049421) is (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is CC(=O)c1ccc2cc(OC(=O)c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)ccc2c1.
What is the InChIKey of (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is REBUKBMJXWFYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-15(30)17-2-3-19-14-23(11-8-18(19)12-17)34-28(33)16-6-9-22(10-7-16)29-26(31)24-20-4-5-21(13-20)25(24)27(29)32/h2-3,6-12,14,20-21,24-25H,4-5,13H2,1H3.
What are the key properties of (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
(6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 453.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 90049421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).