methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate

C17H22N2O4 — CID 5047312

About methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate

methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate (PubChem CID 5047312) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate.

Molecular Properties

• Compound Name: methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
• PubChem CID: 5047312
• Molecular Formula: C17H22N2O4
• Molecular Weight: 318.37 g/mol
• Exact Mass: 318.16
• IUPAC Name: methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
• SMILES: COC(=O)CCCC(=O)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C17H22N2O4/c1-23-17(22)7-3-5-15(20)18-9-12-8-13(11-18)14-4-2-6-16(21)19(14)10-12/h2,4,6,12-13H,3,5,7-11H2,1H3
• InChIKey: RAPHSKBVNXVGJL-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.37
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate?

The IUPAC name of methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate (CID 5047312) is methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate.

What is the SMILES notation for methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate?

The canonical SMILES for methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate is COC(=O)CCCC(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate?

The InChIKey is RAPHSKBVNXVGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)7-3-5-15(20)18-9-12-8-13(11-18)14-4-2-6-16(21)19(14)10-12/h2,4,6,12-13H,3,5,7-11H2,1H3.

What are the key properties of methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate?

methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate has a molecular weight of 318.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate is sourced from PubChem (CID 5047312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).