(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H43N3O5 — CID 23896783

About (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896783) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896783
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3c(C)cccc3C)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C29H43N3O5/c1-5-16-30-25(34)21-22-27(36)32(17-9-7-8-10-18-33)24(29(22)15-14-28(21,6-2)37-29)26(35)31-23-19(3)12-11-13-20(23)4/h11-13,21-22,24,33H,5-10,14-18H2,1-4H3,(H,30,34)(H,31,35)/t21-,22-,24?,28+,29?/m0/s1
• InChIKey: YIKRMNVLHPKIRZ-XZHSKASHSA-N
• XLogP: 3.48
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896783) is (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3c(C)cccc3C)C23CC[C@@]1(CC)O3.

What is the InChIKey of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is YIKRMNVLHPKIRZ-XZHSKASHSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-5-16-30-25(34)21-22-27(36)32(17-9-7-8-10-18-33)24(29(22)15-14-28(21,6-2)37-29)26(35)31-23-19(3)12-11-13-20(23)4/h11-13,21-22,24,33H,5-10,14-18H2,1-4H3,(H,30,34)(H,31,35)/t21-,22-,24?,28+,29?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 513.68 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).