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

C29H37N3O6 — CID 99753118

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753118) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753118
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-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](C(=O)NC3CCCCC3)N(C[C@@H]3CCCO3)C(=O)[C@@H]24)cc1
• InChI: InChI=1S/C29H37N3O6/c1-2-36-20-12-10-19(11-13-20)30-26(33)23-22-14-15-29(38-22)24(23)28(35)32(17-21-9-6-16-37-21)25(29)27(34)31-18-7-4-3-5-8-18/h10-15,18,21-25H,2-9,16-17H2,1H3,(H,30,33)(H,31,34)/t21-,22+,23-,24+,25-,29+/m0/s1
• InChIKey: JMYTUSVHQJJTBH-RQVATVIXSA-N
• XLogP: 2.80
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.80
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 (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753118) is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-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](C(=O)NC3CCCCC3)N(C[C@@H]3CCCO3)C(=O)[C@@H]24)cc1.

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

The InChIKey is JMYTUSVHQJJTBH-RQVATVIXSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-2-36-20-12-10-19(11-13-20)30-26(33)23-22-14-15-29(38-22)24(23)28(35)32(17-21-9-6-16-37-21)25(29)27(34)31-18-7-4-3-5-8-18/h10-15,18,21-25H,2-9,16-17H2,1H3,(H,30,33)(H,31,34)/t21-,22+,23-,24+,25-,29+/m0/s1.

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).