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

C33H39N3O5S — CID 46503812

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

2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503812) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-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: 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503812
• Molecular Formula: C33H39N3O5S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.26
• IUPAC Name: 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(CN2C(=O)C3C(C(=O)Nc4cccc(SC)c4)C4C=CC3(O4)C2C(=O)NC2CCCC(C)C2C)c1
• InChI: InChI=1S/C33H39N3O5S/c1-19-8-5-13-25(20(19)2)35-31(38)29-33-15-14-26(41-33)27(30(37)34-22-10-7-12-24(17-22)42-4)28(33)32(39)36(29)18-21-9-6-11-23(16-21)40-3/h6-7,9-12,14-17,19-20,25-29H,5,8,13,18H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: BCYGSLBLVPYRPZ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	4.65
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-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-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 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503812) is 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-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 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-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 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)C3C(C(=O)Nc4cccc(SC)c4)C4C=CC3(O4)C2C(=O)NC2CCCC(C)C2C)c1.

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

The InChIKey is BCYGSLBLVPYRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-19-8-5-13-25(20(19)2)35-31(38)29-33-15-14-26(41-33)27(30(37)34-22-10-7-12-24(17-22)42-4)28(33)32(39)36(29)18-21-9-6-11-23(16-21)40-3/h6-7,9-12,14-17,19-20,25-29H,5,8,13,18H2,1-4H3,(H,34,37)(H,35,38).

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

2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-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 589.76 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,3-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-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 46503812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).