4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid

C22H24N2O5 — CID 162797918

About 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid

4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid (PubChem CID 162797918) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid
• PubChem CID: 162797918
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid
• SMILES: COCCN1C(=O)C2CC(CN2Cc2ccc(C(=O)O)cc2)Oc2ccccc21
• InChI: InChI=1S/C22H24N2O5/c1-28-11-10-24-18-4-2-3-5-20(18)29-17-12-19(21(24)25)23(14-17)13-15-6-8-16(9-7-15)22(26)27/h2-9,17,19H,10-14H2,1H3,(H,26,27)
• InChIKey: UNVADQQRVNCPHM-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid?

The IUPAC name of 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid (CID 162797918) is 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid is COCCN1C(=O)C2CC(CN2Cc2ccc(C(=O)O)cc2)Oc2ccccc21.

What is the InChIKey of 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid?

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

What are the key properties of 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid?

4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid is sourced from PubChem (CID 162797918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).