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

C18H20N2O4 — CID 2883026

IUPACmethyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-24-18(23)10-4-6-13(7-5-10)19-9-20-16(21)14-11-2-3-12(8-11)15(14)17(20)22/h4-7,11-12,14-15,19H,2-3,8-9H2,1H3
InChIKeyWAAVTYNNIBHYHR-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.87
Rot. Bonds4

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

methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate (PubChem CID 2883026) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate
PubChem CID2883026
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-24-18(23)10-4-6-13(7-5-10)19-9-20-16(21)14-11-2-3-12(8-11)15(14)17(20)22/h4-7,11-12,14-15,19H,2-3,8-9H2,1H3
InChIKeyWAAVTYNNIBHYHR-UHFFFAOYSA-N
XLogP1.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate (CID 2883026) is methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate?
The InChIKey is WAAVTYNNIBHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-18(23)10-4-6-13(7-5-10)19-9-20-16(21)14-11-2-3-12(8-11)15(14)17(20)22/h4-7,11-12,14-15,19H,2-3,8-9H2,1H3.
What are the key properties of methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate?
methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methylamino]benzoate is sourced from PubChem (CID 2883026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).