4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid

C22H24N2O5 — CID 7144106

About 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid

4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid (PubChem CID 7144106) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
• PubChem CID: 7144106
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
• SMILES: COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CCC(=O)O)C2)C3)cc1
• InChI: InChI=1S/C22H24N2O5/c1-29-17-4-2-15(3-5-17)18-6-7-20(26)24-12-14-10-16(22(18)24)13-23(11-14)19(25)8-9-21(27)28/h2-7,14,16H,8-13H2,1H3,(H,27,28)/t14-,16+/m0/s1
• InChIKey: MJUNBEPMZDBPCO-GOEBONIOSA-N
• XLogP: 2.33
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid (CID 7144106) is 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid is COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CCC(=O)O)C2)C3)cc1.

What is the InChIKey of 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

The InChIKey is MJUNBEPMZDBPCO-GOEBONIOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-29-17-4-2-15(3-5-17)18-6-7-20(26)24-12-14-10-16(22(18)24)13-23(11-14)19(25)8-9-21(27)28/h2-7,14,16H,8-13H2,1H3,(H,27,28)/t14-,16+/m0/s1.

What are the key properties of 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid is sourced from PubChem (CID 7144106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).