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

C34H48N4O5 — CID 87048988

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048988) has the molecular formula C34H48N4O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048988
• Molecular Formula: C34H48N4O5
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.36
• IUPAC Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C34H48N4O5/c1-21(2)24-9-11-25(12-10-24)35-31(39)28-27-13-14-34(43-27)29(28)33(41)38(16-6-15-37-17-19-42-20-18-37)30(34)32(40)36-26-8-5-7-22(3)23(26)4/h9-14,21-23,26-30H,5-8,15-20H2,1-4H3,(H,35,39)(H,36,40)/t22?,23?,26?,27-,28?,29-,30?,34?/m0/s1
• InChIKey: UOIUETMCPDDRJY-MGTLCFISSA-N
• XLogP: 3.56
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	3.56
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 (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048988) is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1.

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

The InChIKey is UOIUETMCPDDRJY-MGTLCFISSA-N. The full InChI is InChI=1S/C34H48N4O5/c1-21(2)24-9-11-25(12-10-24)35-31(39)28-27-13-14-34(43-27)29(28)33(41)38(16-6-15-37-17-19-42-20-18-37)30(34)32(40)36-26-8-5-7-22(3)23(26)4/h9-14,21-23,26-30H,5-8,15-20H2,1-4H3,(H,35,39)(H,36,40)/t22?,23?,26?,27-,28?,29-,30?,34?/m0/s1.

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 592.78 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).