(5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H41N3O4 — CID 87049099

About (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049099) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049099
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(C3CCCCC3)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C31H41N3O4/c1-18-9-7-11-21(17-18)32-28(35)25-24-15-16-31(38-24)26(25)30(37)34(22-12-5-4-6-13-22)27(31)29(36)33-23-14-8-10-19(2)20(23)3/h7,9,11,15-17,19-20,22-27H,4-6,8,10,12-14H2,1-3H3,(H,32,35)(H,33,36)/t19?,20?,23?,24-,25?,26-,27?,31?/m1/s1
• InChIKey: DRYXJVIDWZEKRG-LIPZGBJCSA-N
• XLogP: 4.36
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049099) is (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(C3CCCCC3)C(=O)[C@@H]24)c1.

What is the InChIKey of (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is DRYXJVIDWZEKRG-LIPZGBJCSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-18-9-7-11-21(17-18)32-28(35)25-24-15-16-31(38-24)26(25)30(37)34(22-12-5-4-6-13-22)27(31)29(36)33-23-14-8-10-19(2)20(23)3/h7,9,11,15-17,19-20,22-27H,4-6,8,10,12-14H2,1-3H3,(H,32,35)(H,33,36)/t19?,20?,23?,24-,25?,26-,27?,31?/m1/s1.

What are the key properties of (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 519.69 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).