3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C33H37N3O7 — CID 4595943

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4595943) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 4595943
• Molecular Formula: C33H37N3O7
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.26
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCCC2C)c1
• InChI: InChI=1S/C33H37N3O7/c1-19-8-3-4-11-23(19)35-31(38)29-33-15-14-26(43-33)27(30(37)34-20-9-7-10-21(16-20)40-2)28(33)32(39)36(29)17-22-18-41-24-12-5-6-13-25(24)42-22/h5-7,9-10,12-16,19,22-23,26-29H,3-4,8,11,17-18H2,1-2H3,(H,34,37)(H,35,38)
• InChIKey: SRCACDVEFFQWBF-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4595943) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCCC2C)c1.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is SRCACDVEFFQWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-19-8-3-4-11-23(19)35-31(38)29-33-15-14-26(43-33)27(30(37)34-20-9-7-10-21(16-20)40-2)28(33)32(39)36(29)17-22-18-41-24-12-5-6-13-25(24)42-22/h5-7,9-10,12-16,19,22-23,26-29H,3-4,8,11,17-18H2,1-2H3,(H,34,37)(H,35,38).

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 587.67 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4595943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).