5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid

C23H26N2O5 — CID 73133746

About 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid

5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid (PubChem CID 73133746) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
• PubChem CID: 73133746
• Molecular Formula: C23H26N2O5
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.18
• IUPAC Name: 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
• SMILES: COc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C(=O)CCCC(=O)O)C2)cc1
• InChI: InChI=1S/C23H26N2O5/c1-30-18-7-5-16(6-8-18)19-9-10-20-17-11-15(13-25(20)23(19)29)12-24(14-17)21(26)3-2-4-22(27)28/h5-10,15,17H,2-4,11-14H2,1H3,(H,27,28)
• InChIKey: QCCHSSCSRJXAKN-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid (CID 73133746) is 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid is COc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C(=O)CCCC(=O)O)C2)cc1.

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

The InChIKey is QCCHSSCSRJXAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-30-18-7-5-16(6-8-18)19-9-10-20-17-11-15(13-25(20)23(19)29)12-24(14-17)21(26)3-2-4-22(27)28/h5-10,15,17H,2-4,11-14H2,1H3,(H,27,28).

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

5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid has a molecular weight of 410.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid is sourced from PubChem (CID 73133746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).