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

C30H39ClN4O5 — CID 3564491

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

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3564491) has the molecular formula C30H39ClN4O5 and a molecular weight of 571.12 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3564491
• Molecular Formula: C30H39ClN4O5
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.26
• IUPAC Name: 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(CCN3CCOCC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C
• InChI: InChI=1S/C30H39ClN4O5/c1-18-4-3-5-22(19(18)2)33-28(37)26-30-11-10-23(40-30)24(27(36)32-21-8-6-20(31)7-9-21)25(30)29(38)35(26)13-12-34-14-16-39-17-15-34/h6-11,18-19,22-26H,3-5,12-17H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: JHJOBUAHMXSGOO-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	2.70
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 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3564491) is 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(CCN3CCOCC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C.

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

The InChIKey is JHJOBUAHMXSGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O5/c1-18-4-3-5-22(19(18)2)33-28(37)26-30-11-10-23(40-30)24(27(36)32-21-8-6-20(31)7-9-21)25(30)29(38)35(26)13-12-34-14-16-39-17-15-34/h6-11,18-19,22-26H,3-5,12-17H2,1-2H3,(H,32,36)(H,33,37).

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

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 571.12 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3564491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).