methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate

C18H17NO4 — CID 2844319

IUPACmethyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-23-18(22)12-6-8-13(9-7-12)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-11,14-15H,4-5H2,1H3
InChIKeyKLUOKEFZKFKDQD-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.17
Rot. Bonds2

About methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate

methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate (PubChem CID 2844319) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
PubChem CID2844319
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-23-18(22)12-6-8-13(9-7-12)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-11,14-15H,4-5H2,1H3
InChIKeyKLUOKEFZKFKDQD-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate 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 methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
The IUPAC name of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate (CID 2844319) is methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate.
What is the SMILES notation for methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
The canonical SMILES for methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate is COC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1.
What is the InChIKey of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
The InChIKey is KLUOKEFZKFKDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-18(22)12-6-8-13(9-7-12)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-11,14-15H,4-5H2,1H3.
What are the key properties of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate has a molecular weight of 311.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate is sourced from PubChem (CID 2844319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).