3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H37N3O4S — CID 46503816

About 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503816) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503816
• Molecular Formula: C32H37N3O4S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.25
• IUPAC Name: 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(Cc2ccccc2)C4C(=O)NC2CCCC(C)C2C)c1
• InChI: InChI=1S/C32H37N3O4S/c1-19-9-7-14-24(20(19)2)34-30(37)28-32-16-15-25(39-32)26(29(36)33-22-12-8-13-23(17-22)40-3)27(32)31(38)35(28)18-21-10-5-4-6-11-21/h4-6,8,10-13,15-17,19-20,24-28H,7,9,14,18H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: VQLIPAQLMGHACK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503816) is 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(Cc2ccccc2)C4C(=O)NC2CCCC(C)C2C)c1.

What is the InChIKey of 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VQLIPAQLMGHACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-19-9-7-14-24(20(19)2)34-30(37)28-32-16-15-25(39-32)26(29(36)33-22-12-8-13-23(17-22)40-3)27(32)31(38)35(28)18-21-10-5-4-6-11-21/h4-6,8,10-13,15-17,19-20,24-28H,7,9,14,18H2,1-3H3,(H,33,36)(H,34,37).

What are the key properties of 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 559.73 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).