(1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H43N3O5 — CID 98180634

About (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180634) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180634
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C32H43N3O5/c1-2-39-24-17-15-22(16-18-24)33-29(36)26-25-19-20-32(40-25)27(26)31(38)35(23-13-9-4-3-5-10-14-23)28(32)30(37)34-21-11-7-6-8-12-21/h15-21,23,25-28H,2-14H2,1H3,(H,33,36)(H,34,37)/t25-,26+,27-,28+,32-/m0/s1
• InChIKey: LZYOUZKJWGNDEN-LVKZRFIMSA-N
• XLogP: 4.74
• TPSA: 96.97 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	549.71
LogP ≤ 5	4.74
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 (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180634) is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is LZYOUZKJWGNDEN-LVKZRFIMSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-2-39-24-17-15-22(16-18-24)33-29(36)26-25-19-20-32(40-25)27(26)31(38)35(23-13-9-4-3-5-10-14-23)28(32)30(37)34-21-11-7-6-8-12-21/h15-21,23,25-28H,2-14H2,1H3,(H,33,36)(H,34,37)/t25-,26+,27-,28+,32-/m0/s1.

What are the key properties of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 549.71 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).