2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H33N3O5S — CID 3220177

About 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220177) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3220177
• Molecular Formula: C32H33N3O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(CCN2C(=O)C3C(C(=O)NCc4cccs4)C4(C)C=CC3(O4)C2C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C32H33N3O5S/c1-31-15-16-32(40-31)26(25(31)28(36)34-20-24-9-6-18-41-24)30(38)35(17-14-21-10-12-23(39-2)13-11-21)27(32)29(37)33-19-22-7-4-3-5-8-22/h3-13,15-16,18,25-27H,14,17,19-20H2,1-2H3,(H,33,37)(H,34,36)
• InChIKey: FRVWDRUMYVOJSZ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220177) is 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CCN2C(=O)C3C(C(=O)NCc4cccs4)C4(C)C=CC3(O4)C2C(=O)NCc2ccccc2)cc1.

What is the InChIKey of 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is FRVWDRUMYVOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-31-15-16-32(40-31)26(25(31)28(36)34-20-24-9-6-18-41-24)30(38)35(17-14-21-10-12-23(39-2)13-11-21)27(32)29(37)33-19-22-7-4-3-5-8-22/h3-13,15-16,18,25-27H,14,17,19-20H2,1-2H3,(H,33,37)(H,34,36).

What are the key properties of 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 571.70 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).