ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate

C27H25N3O5 — CID 46251126

About ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate

ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate (PubChem CID 46251126) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate
• PubChem CID: 46251126
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1
• InChI: InChI=1S/C27H25N3O5/c1-3-34-25(32)17-11-13-19(14-12-17)28-24(31)18-7-6-8-20(15-18)30-26(33)29-22-16-27(30,2)35-23-10-5-4-9-21(22)23/h4-15,22H,3,16H2,1-2H3,(H,28,31)(H,29,33)
• InChIKey: UFUKFZPTDLMLEF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate (CID 46251126) is ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1.

What is the InChIKey of ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate?

The InChIKey is UFUKFZPTDLMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-34-25(32)17-11-13-19(14-12-17)28-24(31)18-7-6-8-20(15-18)30-26(33)29-22-16-27(30,2)35-23-10-5-4-9-21(22)23/h4-15,22H,3,16H2,1-2H3,(H,28,31)(H,29,33).

What are the key properties of ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate?

ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 46251126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).